NP-MRD: Showing NP-Card for 4,8-Dimethylnona-3,7-dien-2-ol (NP0006793)

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Record Information

Version

2.0

Created at

2020-12-09 03:43:40 UTC

Updated at

2021-08-19 23:59:42 UTC

NP-MRD ID

NP0006793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8-Dimethylnona-3,7-dien-2-ol

Provided By

NPAtlas

Description

(+/-)-Trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol, also known as (3E)-4,8-dimethyl-3,7-nonadien-2-ol, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 4,8-Dimethylnona-3,7-dien-2-ol is found in Streptomyces. Based on a literature review a small amount of articles have been published on (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 32 31  0  0  0  0            999 V2000
   -2.8951    1.0550   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.0461   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.4757   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -0.4308    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.0379    0.6043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1601   -1.1685    0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2733   -0.8630    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.9927    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.3527    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.6119    0.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4680    2.1089    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.1124   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.6271   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.9343   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.3888   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.0686   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.5582   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -0.3680    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.1741    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8187   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.4924    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9755    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5684   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.8764    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -2.9550    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.0439   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.1543    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.2055    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.5103   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    2.5694    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.3870    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.0309   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
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  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  1  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.8951    1.0550   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.0461   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.4757   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -0.4308    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.0379    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.1685    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.8630    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.9927    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.3527    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.6119    0.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4680    2.1089    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.1124   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.6271   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.9343   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.3888   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.0686   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.5582   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -0.3680    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.1741    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8187   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.4924    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9755    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5684   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.8764    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -2.9550    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.0439   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.1543    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.2055    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.5103   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    2.5694    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.3870    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.0309   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END


  Mrv1652306242118353D          

 32 31  0  0  0  0            999 V2000
   -2.8951    1.0550   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.0461   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.4757   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -0.4308    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.0379    0.6043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1601   -1.1685    0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2733   -0.8630    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.9927    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.3527    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.6119    0.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4680    2.1089    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.1124   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.6271   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.9343   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.3888   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.0686   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.5582   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -0.3680    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.1741    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8187   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.4924    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9755    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5684   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.8764    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -2.9550    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.0439   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.1543    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.2055    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.5103   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    2.5694    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.3870    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.0309   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  1  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+/t11-/m0/s1

> <INCHI_KEY>
NYPOJSCNHYUZRG-CSKARUKUSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.710133780192255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3E)-4,8-dimethylnona-3,7-dien-2-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.9189583206666674

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.161677673364984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8532821856701558

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
55.600899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-4,8-dimethylnona-3,7-dien-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.8951    1.0550   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.0461   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.4757   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -0.4308    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.0379    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.1685    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.8630    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.9927    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.3527    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.6119    0.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4680    2.1089    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.1124   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.6271   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.9343   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.3888   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.0686   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.5582   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -0.3680    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.1741    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8187   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.4924    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9755    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5684   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.8764    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -2.9550    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.0439   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.1543    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.2055    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.5103   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    2.5694    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.3870    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.0309   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.895   1.055  -1.220  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.320   0.046  -0.235  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.713  -0.476  -0.150  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.438  -0.431   0.623  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.029   0.038   0.604  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.160  -1.169   0.344  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.273  -0.863   0.297  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.212  -1.993   0.045  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.789   0.353   0.464  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.250   0.612   0.407  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.468   2.109   0.408  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.810   0.112  -0.766  0.00  0.00           O+0
HETATM   13  H   UNK     0      -2.053   0.627  -1.818  0.00  0.00           H+0
HETATM   14  H   UNK     0      -2.505   1.934  -0.674  0.00  0.00           H+0
HETATM   15  H   UNK     0      -3.728   1.389  -1.877  0.00  0.00           H+0
HETATM   16  H   UNK     0      -5.385   0.069  -0.833  0.00  0.00           H+0
HETATM   17  H   UNK     0      -4.764  -1.558  -0.375  0.00  0.00           H+0
HETATM   18  H   UNK     0      -5.045  -0.368   0.911  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.686  -1.174   1.373  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.885   0.819  -0.167  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.832   0.492   1.595  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.368  -1.976   1.075  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.453  -1.568  -0.654  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.134  -1.876   0.645  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.749  -2.955   0.327  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.484  -2.044  -1.039  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.078   1.154   0.646  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.789   0.206   1.282  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.873   2.510  -0.453  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.038   2.569   1.343  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.521   2.387   0.276  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.790  -0.031  -0.652  0.00  0.00           H+0
CONECT    1    2   13   14   15                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   16   17   18                                             
CONECT    4    2    5   19                                                  
CONECT    5    4    6   20   21                                             
CONECT    6    5    7   22   23                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   24   25   26                                             
CONECT    9    7   10   27                                                  
CONECT   10    9   11   12   28                                             
CONECT   11   10   29   30   31                                             
CONECT   12   10   32                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23    6                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

RDKit          3D

32 31  0  0  0  0  0  0  0  0999 V2000
   -2.8951    1.0550   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.0461   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.4757   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -0.4308    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.0379    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -1.1685    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.8630    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.9927    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.3527    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.6119    0.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4680    2.1089    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.1124   -0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.6271   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.9343   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.3888   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.0686   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.5582   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -0.3680    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -1.1741    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8187   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.4924    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.9755    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5684   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.8764    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -2.9550    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.0439   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.1543    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.2055    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.5103   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    2.5694    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.3870    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.0309   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
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 11 29  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3E)-4,8-Dimethyl-3,7-nonadien-2-ol	HMDB
4,8-Dimethyl-3,7-nonadien-2-ol	HMDB
4,8-Dimethylnona-3,7-dien-2-ol	HMDB

Chemical Formula

C₁₁H₂₀O

Average Mass

168.2759 Da

Monoisotopic Mass

168.15142 Da

IUPAC Name

(2S,3E)-4,8-dimethylnona-3,7-dien-2-ol

Traditional Name

(2S,3E)-4,8-dimethylnona-3,7-dien-2-ol

CAS Registry Number

Not Available

SMILES

CC(O)\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+

InChI Key

NYPOJSCNHYUZRG-CSKARUKUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	17193176

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	234.00 to 235.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	97.04 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.627 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	3.22	ALOGPS
logP	2.92	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.16	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.6 m³·mol⁻¹	ChemAxon
Polarizability	21.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003428

HMDB ID

HMDB0032238

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009321

KNApSAcK ID

Not Available

Chemspider ID

4517762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1383291

References

General References

Showing NP-Card for 4,8-Dimethylnona-3,7-dien-2-ol (NP0006793)

MOL for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

3D MOL for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

3D SDF for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

3D-SDF for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

PDB for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

3D PDB for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

SMILES for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

INCHI for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

Structure for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)

3D Structure for NP0006793 (4,8-Dimethylnona-3,7-dien-2-ol)