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Showing NP-Card for (2e)-2-octen-1-yl acetate (NP0168638)

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Record Information
Version2.0
Created at2022-09-03 04:29:01 UTC
Updated at2022-09-03 04:29:01 UTC
NP-MRD IDNP0168638
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-2-octen-1-yl acetate
Description2E-octenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 2E-octenyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0168638 ((2e)-2-octen-1-yl acetate)


  Mrv1572004251603342D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
Download

3D MOL for NP0168638 ((2e)-2-octen-1-yl acetate)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.2371   -1.2638   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.0433   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.3949    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    0.8498    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.0649    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    0.6067    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.8242   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.4935    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.6858   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.5604    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -1.3940   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.9557    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -1.7408   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -1.9991   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.9989   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -0.1956   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    0.8111   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    1.2876    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -0.3565    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.8293    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    1.1228    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.2850   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -0.9585    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.9056    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    0.5085   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    1.8418    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    2.4257   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.1650   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983   -1.1302    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -2.4756   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 24  1  0
  5 22  1  0
  5 23  1  0
  4 20  1  0
  4 21  1  0
  3 18  1  0
  3 19  1  0
  2 16  1  0
  2 17  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for NP0168638 ((2e)-2-octen-1-yl acetate)


  Mrv1572004251603342D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCC)=C(\[H])COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+

> <INCHI_KEY>
MBRLTLPMVMFRTJ-BQYQJAHWSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.883979218667953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-oct-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.818707819666666

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004415650837201

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.653000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-oct-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0168638 ((2e)-2-octen-1-yl acetate)

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PDB for NP0168638 ((2e)-2-octen-1-yl acetate)
HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.646   3.644   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       6.311   3.644   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   12                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0168638 ((2e)-2-octen-1-yl acetate)
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SMILES for NP0168638 ((2e)-2-octen-1-yl acetate)
[H]\C(CCCCC)=C(\[H])COC(C)=O
Download
INCHI for NP0168638 ((2e)-2-octen-1-yl acetate)
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+
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Synonyms
ValueSource
2E-Octenyl acetic acidGenerator
(e)-Oct-2-enyl acetic acidGenerator
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name(2E)-oct-2-en-1-yl acetate
Traditional Name(2E)-oct-2-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])COC(C)=O
InChI Identifier
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+
InChI KeyMBRLTLPMVMFRTJ-BQYQJAHWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.91ALOGPS
logP2.82ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.65 m³·mol⁻¹ChemAxon
Polarizability20.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound5463875  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]