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Showing NP-Card for cis-3-Hexenyl cis-3-hexenoate (NP0337178)

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Record Information
Version2.0
Created at2024-09-11 09:40:30 UTC
Updated at2024-09-11 09:40:31 UTC
NP-MRD IDNP0337178
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-3-Hexenyl cis-3-hexenoate
DescriptionCis-3-Hexenyl cis-3-hexenoate, also known as (Z)-hex-3-enyl (Z)-hex-3-enoate or fema 3689, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Cis-3-Hexenyl cis-3-hexenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Cis-3-Hexenyl cis-3-hexenoate is a fennel, green, and leaf tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)


  Mrv0541 05061310202D          

 14 13  0  0  0  0            999 V2000
   -1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    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
    2.3349    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
    1.6204    0.7145    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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)

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3D SDF for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)

  Mrv0541 05061310202D          

 14 13  0  0  0  0            999 V2000
   -1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    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
    2.3349    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
    1.6204    0.7145    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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337178

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-

> <INCHI_KEY>
UZJQQWFHPLYECS-SFECMWDFSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.262312727374336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.445983214999999

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080088068831012

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.15150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)
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PDB for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.310   5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.026  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.692  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.644   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.692   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)
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SMILES for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)
CC\C=C/CCOC(=O)C\C=C/CC
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INCHI for NP0337178 (cis-3-Hexenyl cis-3-hexenoate)
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-
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Synonyms
ValueSource
cis-3-Hexenyl cis-3-hexenoic acidGenerator
(3Z)-3-Hexen-1-yl ester(3Z)-3-hexenoic acidHMDB
(3Z)-3-Hexenyl ester(3Z)-3-hexenoic acidHMDB
(Z)-3-Hexenyl (Z)-3-hexenoateHMDB
(Z)-Hex-3-enyl (Z)-hex-3-enoateHMDB
3-Hexenyl ester(Z,Z)-3-hexenoic acidHMDB
FEMA 3689HMDB
Chemical FormulaC12H20O2
Average Mass196.2860 Da
Monoisotopic Mass196.14633 Da
IUPAC Name(3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate
Traditional Name(3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate
CAS Registry NumberNot Available
SMILES
CC\C=C/CCOC(=O)C\C=C/CC
InChI Identifier
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-
InChI KeyUZJQQWFHPLYECS-SFECMWDFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid 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
logP4.08ALOGPS
logP3.45ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.15 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038270  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017568  
KNApSAcK IDNot Available
Chemspider ID4940571  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435882  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available