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Showing NP-Card for cis-3-Hexenyl crotonate (NP0338406)

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Record Information
Version2.0
Created at2024-09-11 15:18:20 UTC
Updated at2024-09-11 15:18:20 UTC
NP-MRD IDNP0338406
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-3-Hexenyl crotonate
DescriptionCis-3-Hexenyl crotonate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Cis-3-Hexenyl crotonate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Cis-3-Hexenyl crotonate is a green and vegetable tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338406 (cis-3-Hexenyl crotonate)


  Mrv0541 05061306272D          

 12 11  0  0  0  0            999 V2000
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  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
M  END
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3D MOL for NP0338406 (cis-3-Hexenyl crotonate)

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3D SDF for NP0338406 (cis-3-Hexenyl crotonate)

  Mrv0541 05061306272D          

 12 11  0  0  0  0            999 V2000
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  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
M  END
> <DATABASE_ID>
NP0338406

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+

> <INCHI_KEY>
KITGYVIOYOCIIE-QNMAEOQASA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.353988326340378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl (2E)-but-2-enoate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.149924364666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790943071454104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.926200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hex-3-en-1-yl (2E)-but-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338406 (cis-3-Hexenyl crotonate)
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PDB for NP0338406 (cis-3-Hexenyl crotonate)
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      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0338406 (cis-3-Hexenyl crotonate)
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SMILES for NP0338406 (cis-3-Hexenyl crotonate)
CC\C=C/CCOC(=O)\C=C\C
Download
INCHI for NP0338406 (cis-3-Hexenyl crotonate)
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
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Synonyms
ValueSource
cis-3-Hexenyl crotonic acidGenerator
(3E)-3-Hexen-1-yl ester(2E)-2-butenoic acidHMDB
(3E)-3-Hexenyl ester(2E)-2-butenoic acidHMDB
(3Z)-3-Hexen-1-yl ester(2E)-2-butenoic acidHMDB
(3Z)-3-Hexenyl (2Z)-2-butenoateHMDB
(3Z)-3-Hexenyl ester(2E)-2-butenoic acidHMDB
(e)-3-Hexenyl crotonateHMDB
(Z)-3-Hexenyl (e)-2-butenoateHMDB
(Z)-3-Hexenyl crotonateHMDB
cis-3-Hexenyl trans-2-butenoateHMDB
Chemical FormulaC10H16O2
Average Mass168.2328 Da
Monoisotopic Mass168.11503 Da
IUPAC Name(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
Traditional Name(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
CAS Registry NumberNot Available
SMILES
CC\C=C/CCOC(=O)\C=C\C
InChI Identifier
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
InChI KeyKITGYVIOYOCIIE-QNMAEOQASA-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
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate 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
logP2.95ALOGPS
logP3.15ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.93 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032319  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009569  
KNApSAcK IDNot Available
Chemspider ID17347416  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16220110  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References