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Showing NP-Card for cis-6-nonenyl acetate (NP0263575)

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Record Information
Version2.0
Created at2022-09-08 06:47:50 UTC
Updated at2022-09-08 06:47:50 UTC
NP-MRD IDNP0263575
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-6-nonenyl acetate
Description76238-22-7 Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. cis-6-nonenyl acetate is found in Cucumis melo. Based on a literature review very few articles have been published on 76238-22-7.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0263575 (cis-6-nonenyl acetate)


  Mrv1652309082208472D          

 13 12  0  0  0  0            999 V2000
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   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
  3  4  2  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for NP0263575 (cis-6-nonenyl acetate)

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.6915    0.9047    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    0.3539   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.9582   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -1.1904   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -0.1868   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.0171   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.2530   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -1.0261    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.0033   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.0857    0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.9615    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.0809    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.6441   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821    1.3997    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.7104    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    0.0875    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.0787   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    0.1300   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -1.8086    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.2208   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.5732   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.7898   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    0.4854    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.7394   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -2.0323    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.6028   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -1.9460    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.6465    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.9879   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.3150   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.0542    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913    1.7666    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.4791    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

3D SDF for NP0263575 (cis-6-nonenyl acetate)


  Mrv1652309082208472D          

 13 12  0  0  0  0            999 V2000
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   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
  3  4  2  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5H,3,6-10H2,1-2H3/b5-4-

> <INCHI_KEY>
DFRXMRZQBMFKMI-PLNGDYQASA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.730956933812585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-non-6-en-1-yl acetate

> <JCHEM_LOGP>
3.1073690246666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.99381217946399

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.40800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-non-6-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0263575 (cis-6-nonenyl acetate)

Download
PDB for NP0263575 (cis-6-nonenyl acetate)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.930   8.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0263575 (cis-6-nonenyl acetate)
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SMILES for NP0263575 (cis-6-nonenyl acetate)
CC\C=C/CCCCCOC(C)=O
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INCHI for NP0263575 (cis-6-nonenyl acetate)
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5H,3,6-10H2,1-2H3/b5-4-
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Name(6Z)-non-6-en-1-yl acetate
Traditional Name(6Z)-non-6-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC\C=C/CCCCCOC(C)=O
InChI Identifier
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5H,3,6-10H2,1-2H3/b5-4-
InChI KeyDFRXMRZQBMFKMI-PLNGDYQASA-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 Origin
Species NameSourceReference
Cucumis meloLOTUS Database
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 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
logP3.11ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability22.73 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 IDC00054652  
Chemspider ID4515743  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363389  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]