NP-MRD: Showing NP-Card for (E)-3-decen-1-ol (NP0136239)

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Record Information

Version

2.0

Created at

2022-05-12 15:09:23 UTC

Updated at

2022-05-12 15:09:23 UTC

NP-MRD ID

NP0136239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-3-decen-1-ol

Description

(E)-3-decen-1-ol belongs to the class of organic compounds known as fatty alcohols. (E)-3-decen-1-ol is found in Alpinia latilabris and Halocynthia roretzi. These are aliphatic alcohols consisting of a chain of a least six carbon atoms (E)-3-decen-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

82556
  Mrv1652304062013012D          

 31 30  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813   -0.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  3  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4678    1.3623    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142    0.6472   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.0439    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -0.7244    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -1.4467    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.1372    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -1.3750   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -0.0922   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.4581   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    1.3592   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.9371   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.7049    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    2.2386    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    1.6544   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    1.3968   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -0.1135   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.7088    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -0.7935    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.0049   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.4852   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.8095    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.2512    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.7641    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -2.8843   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -2.0191   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.6672   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.9852   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.3931   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    2.1504    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    0.7588    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3096   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 11 31  1  0
 10 29  1  0
 10 30  1  0
  9 27  1  0
  9 28  1  0
  8 26  1  0
  7 25  1  0
  6 23  1  0
  6 24  1  0
  5 21  1  0
  5 22  1  0
  4 19  1  0
  4 20  1  0
  3 17  1  0
  3 18  1  0
  2 15  1  0
  2 16  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
M  END

82556
  Mrv1652304062013012D          

 31 30  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813   -0.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  3  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3

> <INCHI_KEY>
MTIJDFJGPCJFKE-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.723242684960688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dec-3-en-1-ol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.110812279333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790765506846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070719167305

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dec-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 82556                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.242   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.908  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.575  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.575   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.909   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.241  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.243  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.907   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.240   0.385   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      12.628   1.116   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      13.855   1.116   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      11.294  -1.116   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      12.522  -1.116   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      13.962  -1.116   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      15.189  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      11.188   1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.961   1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      16.523   1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      15.295   1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       9.241  -1.340   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      16.765  -1.212   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      18.069  -0.862   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      17.720   0.442   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.907   1.340   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.187  -1.116   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.960  -1.116   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.854   1.116   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.627   1.116   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.080   0.092   0.000  0.00  0.00           H+0
CONECT    1   11   31                                                       
CONECT    2    3    4   12   13                                             
CONECT    3    2    5   14   15                                             
CONECT    4    2    6   16   17                                             
CONECT    5    3    7   18   19                                             
CONECT    6    4    8   20   21                                             
CONECT    7    5    9   22                                                  
CONECT    8    6   23   24   25                                             
CONECT    9    7   10   26                                                  
CONECT   10    9   11   27   28                                             
CONECT   11    1   10   29   30                                             
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    4                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   11                                                            
CONECT   31    1                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
(3E)-3-Decen-1-ol	HMDB
(e)-3-Decenol	HMDB
trans-3-Decen-1-ol	HMDB

Chemical Formula

C₁₀H₂₀O

Average Mass

156.2652 Da

Monoisotopic Mass

156.15142 Da

IUPAC Name

dec-3-en-1-ol

Traditional Name

dec-3-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3

InChI Key

MTIJDFJGPCJFKE-UHFFFAOYSA-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
Alpinia latilabris	LOTUS Database	35616633
Halocynthia roretzi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.11	ALOGPS
logP	3.11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	16.79	ChemAxon
pKa (Strongest Basic)	-2	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	7	ChemAxon
Refractivity	50.86 m³·mol⁻¹	ChemAxon
Polarizability	20.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013810

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82556

PDB ID

Not Available

ChEBI ID

89175

Good Scents ID

Not Available

References

General References

Showing NP-Card for (E)-3-decen-1-ol (NP0136239)

MOL for NP0136239 ((E)-3-decen-1-ol)

3D MOL for NP0136239 ((E)-3-decen-1-ol)

3D SDF for NP0136239 ((E)-3-decen-1-ol)

3D-SDF for NP0136239 ((E)-3-decen-1-ol)

PDB for NP0136239 ((E)-3-decen-1-ol)

3D PDB for NP0136239 ((E)-3-decen-1-ol)

SMILES for NP0136239 ((E)-3-decen-1-ol)

INCHI for NP0136239 ((E)-3-decen-1-ol)

Structure for NP0136239 ((E)-3-decen-1-ol)

3D Structure for NP0136239 ((E)-3-decen-1-ol)