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Showing NP-Card for Hex-trans-2-enyl propionate (NP0338129)

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Record Information
Version2.0
Created at2024-09-11 13:57:44 UTC
Updated at2024-09-11 13:57:45 UTC
NP-MRD IDNP0338129
Secondary Accession NumbersNone
Natural Product Identification
Common NameHex-trans-2-enyl propionate
DescriptionTrans-2-Hexenyl propanoate, also known as (2E)-2-hexenyl propionate or fema 3932, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Trans-2-Hexenyl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trans-2-Hexenyl propanoate has been detected, but not quantified in, tea. This could make trans-2-hexenyl propanoate a potential biomarker for the consumption of these foods. The propanoate ester of (2E)-hex-2-en-1-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338129 (Hex-trans-2-enyl propionate)

      
  Mrv1652305251819342D          

 11 10  0  0  0  0            999 V2000
 9999.629010000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914410000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.197610000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.483010000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.768510000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1976 9999.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.343910000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.057310000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.772710000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.488110000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.201410000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  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
M  END
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3D MOL for NP0338129 (Hex-trans-2-enyl propionate)

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3D SDF for NP0338129 (Hex-trans-2-enyl propionate)
      
  Mrv1652305251819342D          

 11 10  0  0  0  0            999 V2000
 9999.629010000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914410000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.197610000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.483010000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.768510000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1976 9999.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.343910000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.057310000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.772710000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.488110000.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.201410000.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  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
M  END
> <DATABASE_ID>
NP0338129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+

> <INCHI_KEY>
LPWKTEHEFDVAQS-VOTSOKGWSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.797376594343348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hex-2-en-1-yl propanoate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.6301063366666666

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040291113399117

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.07790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-hex-2-en-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338129 (Hex-trans-2-enyl propionate)
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PDB for NP0338129 (Hex-trans-2-enyl propionate)
HEADER    PROTEIN                                 25-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-18         0                                  
HETATM    1  C   UNK     0    8665.9748667.061   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8664.6408667.830   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8663.3028667.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8661.9688667.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.6358667.061   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8663.3028665.522   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8667.3098667.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.6408667.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.9768667.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8671.3118667.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.6438667.830   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0338129 (Hex-trans-2-enyl propionate)
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SMILES for NP0338129 (Hex-trans-2-enyl propionate)
CCC\C=C\COC(=O)CC
Download
INCHI for NP0338129 (Hex-trans-2-enyl propionate)
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
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View in JSmol
Synonyms
ValueSource
trans-2-Hexenyl propionateChEBI
trans-2-Hexenyl propionic acidGenerator
trans-2-Hexenyl propanoic acidGenerator
(2E)-2-Hexenyl propionateHMDB
(e)-2-Hexen-1-ol, propanoateHMDB
(e)-2-Hexenyl propanoateHMDB
(e)-2-Hexenyl propionateHMDB
2-Hexenyl propanoateHMDB
FEMA 3932HMDB
trans-2-Hexenyl N-propionateHMDB
trans-2-HEXENYLPROPIONATEHMDB
(2E)-Hex-2-en-1-yl propanoic acidGenerator
Hex-trans-2-enyl propionic acidGenerator
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Name(2E)-hex-2-en-1-yl propanoate
Traditional Name(2E)-hex-2-en-1-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC\C=C\COC(=O)CC
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChI KeyLPWKTEHEFDVAQS-VOTSOKGWSA-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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP2.83ALOGPS
logP2.63ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.08 m³·mol⁻¹ChemAxon
Polarizability18.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038272  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004508  
KNApSAcK IDNot Available
Chemspider ID4509343  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352463  
PDB IDNot Available
ChEBI ID87682  
Good Scents IDNot Available
References
General ReferencesNot Available