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Showing NP-Card for Hex-trans-3-enyl propionate (NP0333843)

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Record Information
Version2.0
Created at2024-09-09 20:54:32 UTC
Updated at2024-09-09 20:54:33 UTC
NP-MRD IDNP0333843
Secondary Accession NumbersNone
Natural Product Identification
Common NameHex-trans-3-enyl propionate
DescriptionHex-trans-3-enyl propionate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters 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). Hex-trans-3-enyl propionate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-3-enyl propionate can be found in tea, which makes hex-trans-3-enyl propionate a potential biomarker for the consumption of this food product.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333843 (Hex-trans-3-enyl propionate)

      
  Mrv1652305251818292D          

 11 10  0  0  0  0            999 V2000
 9965.3503 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.0633 9965.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.7785 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.4916 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.2067 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.7785 9964.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9964.6352 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.9187 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.0937 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.3793 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.6651 9965.1518    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  1  0  0  0  0
  8  9  2  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 NP0333843 (Hex-trans-3-enyl propionate)

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3D SDF for NP0333843 (Hex-trans-3-enyl propionate)
      
  Mrv1652305251818292D          

 11 10  0  0  0  0            999 V2000
 9965.3503 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.0633 9965.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.7785 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.4916 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.2067 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.7785 9964.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9964.6352 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.9187 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.0937 9965.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.3793 9965.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.6651 9965.1518    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333843

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-

> <INCHI_KEY>
LGTLDEUQCOJGFP-WAYWQWQTSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.504675382788637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.4741988766666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030350684357151

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.23190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333843 (Hex-trans-3-enyl propionate)
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PDB for NP0333843 (Hex-trans-3-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    8601.9878601.617   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8603.3188602.386   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8604.6538601.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8605.9848602.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8607.3198601.617   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8604.6538600.078   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8600.6528602.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8599.3158601.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8597.7758601.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8596.4418602.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8595.1088601.617   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 NP0333843 (Hex-trans-3-enyl propionate)
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SMILES for NP0333843 (Hex-trans-3-enyl propionate)
CC\C=C/CCOC(=O)CC
Download
INCHI for NP0333843 (Hex-trans-3-enyl propionate)
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
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View in JSmol
Synonyms
ValueSource
cis-3-Hexenyl propanoic acidGenerator
(3Z)-3-Hexenyl propionateHMDB
(Z)-3-Hexen-1-ol, propanoateHMDB
(Z)-3-Hexenyl propanoateHMDB
(Z)-3-Hexenyl propionateHMDB
(Z)-Hex-3-enyl propionateHMDB
1-Propanoate(3Z)-3-hexen-1-olHMDB
3-Hexenyl propionateHMDB
beta ,Laquo gammaraquo -hexenyl propanoate, cisHMDB
beta,gamma-Hexenyl propanoateHMDB
cis-3-Hexenyl N-propionateHMDB
cis-3-Hexenyl propionateHMDB
cis-beta -Hexenyl propionateHMDB
cis-beta-Hexenyl propionateHMDB
FEMA 3933HMDB
Is-3-hexenyl N-propionateHMDB
Propanoate(3Z)-3-hexen-1-olHMDB
Propanoate(Z)-3-hexen-1-olHMDB
Propanoic acid, (Z)-3-hexenyl esterHMDB
Propionate(Z)-3-hexen-1-olHMDB
Propionic acid cis-3-hexenyl esterHMDB
(3Z)-Hex-3-en-1-yl propanoic acidGenerator
Hex-cis-3-enyl propionic acidGenerator
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Name(3Z)-hex-3-en-1-yl propanoate
Traditional Name(3Z)-hex-3-en-1-yl propanoate
CAS Registry NumberNot Available
SMILES
CC\C=C/CCOC(=O)CC
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChI KeyLGTLDEUQCOJGFP-WAYWQWQTSA-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 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
logP2.74ALOGPS
logP2.47ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.23 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038275  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004501  
KNApSAcK IDNot Available
Chemspider ID4517144  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365049  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available