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Showing NP-Card for 3,3,6-Trimethyl-1,5-heptadien-4-ol (NP0045177)

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Record Information
Version2.0
Created at2022-03-10 18:59:17 UTC
Updated at2022-03-10 22:17:22 UTC
NP-MRD IDNP0045177
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3,6-Trimethyl-1,5-heptadien-4-ol
Description3,3,6-Trimethyl-1,5-heptadien-4-ol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3,3,6-Trimethyl-1,5-heptadien-4-ol is an herbal tasting compound. It is a colorless oily liquid and it is used as a flavoring ingredient. It has been reported as a component of cannabis plants (PMID: 29783790 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)


  Mrv1652303192001503D          

 11 10  0  0  0  0            999 V2000
   -2.3585    1.8372    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.1505   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.1451    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.3001   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.6244    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.0705   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.5110   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.1915   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.4437   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4357   -0.2868   -0.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657   -0.1638   -2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  3  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.0856    0.2889   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.0638    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -0.2521    0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8913   -0.0636    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -1.6246    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.7486   -0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6231    2.0121    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.4863    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.1427   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -0.0124   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.1021   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.5117   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    0.2487   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    0.1127    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.5596    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.4173    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    1.0289    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -2.3738    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.8970    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.6037   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.7069   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    2.6358   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    0.5943    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.8705   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.1379   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.9077   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -1.1976   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    0.2492   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.3739    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
  9  8  2  3
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  1
  2  1  2  3
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
  8 23  1  0
  6 21  1  6
  7 22  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)


  Mrv1652303192001503D          

 11 10  0  0  0  0            999 V2000
   -2.3585    1.8372    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.1505   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.1451    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.3001   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.6244    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.0705   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.5110   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.1915   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.4437   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4357   -0.2868   -0.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657   -0.1638   -2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  3  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045177

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1

> <INCHI_KEY>
WPPVSYVQAKQNJK-VIFPVBQESA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.941640617804566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-3,3,6-trimethylhepta-1,5-dien-4-ol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.6653207956666662

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.15890708830984

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9796940395732764

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.8371

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-3,3,6-trimethylhepta-1,5-dien-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)

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PDB for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)
HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.358   1.837   0.757  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.687  -1.151  -0.398  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.160   1.145   0.575  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.350  -1.300  -0.711  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.263  -0.624   1.390  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.993   1.071  -0.272  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.893   0.511  -0.159  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.161   0.192  -0.004  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.069  -0.444  -0.731  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.436  -0.287  -0.064  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.266  -0.164  -2.088  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4   10                                                            
CONECT    5   10                                                            
CONECT    6    1   10                                                       
CONECT    7    8    9                                                       
CONECT    8    2    3    7                                                  
CONECT    9    7   10   11                                                  
CONECT   10    4    5    6    9                                             
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)
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SMILES for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)
CC(C)=C[C@H](O)C(C)(C)C=C
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INCHI for NP0045177 (3,3,6-Trimethyl-1,5-heptadien-4-ol)
InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(4S)-3,3,6-trimethylhepta-1,5-dien-4-ol
Traditional Name(4S)-3,3,6-trimethylhepta-1,5-dien-4-ol
CAS Registry Number27644-04-8
SMILES
CC(C)=C[C@H](O)C(C)(C)C=C
InChI Identifier
InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1
InChI KeyWPPVSYVQAKQNJK-VIFPVBQESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia herba-albaPlant
Cannabis sativaNULL
      Not Available
Tanacetum vulgareLOTUS Database
Thymus marschallianusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.91ALOGPS
logP2.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)19.16ChemAxon
pKa (Strongest Basic)-0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.84 m³·mol⁻¹ChemAxon
Polarizability18.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12308602  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References