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Showing NP-Card for Hex-trans-2-enyl acetate (NP0333841)

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Record Information
Version2.0
Created at2024-09-09 20:54:04 UTC
Updated at2024-09-09 20:54:05 UTC
NP-MRD IDNP0333841
Secondary Accession NumbersNone
Natural Product Identification
Common NameHex-trans-2-enyl acetate
DescriptionHex-trans-2-enyl acetate 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-2-enyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-2-enyl acetate can be found in tea, which makes hex-trans-2-enyl acetate a potential biomarker for the consumption of this food product.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333841 (Hex-trans-2-enyl acetate)


  Mrv0541 05061311422D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0333841 (Hex-trans-2-enyl acetate)

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3D SDF for NP0333841 (Hex-trans-2-enyl acetate)

  Mrv0541 05061311422D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333841

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+

> <INCHI_KEY>
HRHOWZHRCRZVCU-AATRIKPKSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.68773585448831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9295704896666663

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0044156508295154

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.45100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexen-1-ol, acetate, (2E)-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333841 (Hex-trans-2-enyl acetate)
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PDB for NP0333841 (Hex-trans-2-enyl acetate)
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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0333841 (Hex-trans-2-enyl acetate)
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SMILES for NP0333841 (Hex-trans-2-enyl acetate)
CCC\C=C\COC(C)=O
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INCHI for NP0333841 (Hex-trans-2-enyl acetate)
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
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Synonyms
ValueSource
(e)-2-Hexen-1-ol acetateChEBI
(e)-2-Hexenyl acetateChEBI
trans-2-Hexen-1-yl acetateChEBI
trans-2-Hexenyl acetateChEBI
trans-Hex-2-en-1-yl acetateChEBI
trans-Hex-2-enyl acetateChEBI
(e)-2-Hexen-1-ol acetic acidGenerator
(e)-2-Hexenyl acetic acidGenerator
trans-2-Hexen-1-yl acetic acidGenerator
trans-2-Hexenyl acetic acidGenerator
trans-Hex-2-en-1-yl acetic acidGenerator
trans-Hex-2-enyl acetic acidGenerator
2-Hexenyl acetic acidGenerator
(2E)-2-Hexenyl acetateHMDB
(e)-2-Hexen-1-yl acetateHMDB
(e)-Hex-2-enyl acetateHMDB
2-Hexen-1-ol acetateHMDB
2-Hexen-1-yl-acetateHMDB
FEMA 2564HMDB
Hex-2-en-1-yl acetateHMDB
Hex-2-enyl acetateHMDB
trans-2-HEXENYLACETATEHMDB
2E-Hexenyl acetic acidGenerator
Chemical FormulaC8H14O2
Average Mass142.1956 Da
Monoisotopic Mass142.09938 Da
IUPAC Name(2E)-hex-2-en-1-yl acetate
Traditional Name2-hexen-1-ol, acetate, (2E)-
CAS Registry NumberNot Available
SMILES
CCC\C=C\COC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChI KeyHRHOWZHRCRZVCU-AATRIKPKSA-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
logP2.58ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.45 m³·mol⁻¹ChemAxon
Polarizability16.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040212  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019924  
KNApSAcK IDC00035766  
Chemspider ID2015096  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2733294  
PDB IDNot Available
ChEBI ID141209  
Good Scents IDNot Available
References
General References
  1. Heil M, Lion U, Boland W: Defense-inducing volatiles: in search of the active motif. J Chem Ecol. 2008 May;34(5):601-4. doi: 10.1007/s10886-008-9464-9. Epub 2008 Apr  12. [PubMed:18408973  ] 
  2. Williams L 3rd, Blackmer JL, Rodriguez-Saona C, Zhu S: Plant volatiles influence electrophysiological and behavioral responses of Lygus hesperus. J Chem Ecol. 2010 May;36(5):467-78. doi: 10.1007/s10886-010-9778-2. Epub 2010 Apr 20. [PubMed:20401755  ] 
  3. Wang Y, Yang C, Liu C, Xu M, Li S, Yang L, Wang Y: Effects of bagging on volatiles and polyphenols in "Wanmi" peaches during endocarp hardening and final fruit rapid growth stages. J Food Sci. 2010 Nov-Dec;75(9):S455-60. doi: 10.1111/j.1750-3841.2010.01817.x. Epub 2010 Oct 7. [PubMed:21535618  ] 
  4. Noge K, Prudic KL, Becerra JX: Defensive roles of (E)-2-alkenals and related compounds in heteroptera. J Chem Ecol. 2012 Aug;38(8):1050-6. doi: 10.1007/s10886-012-0166-y. Epub 2012 Jul 25. [PubMed:23054031  ] 
  5. Hu D, Feng J, Wang Z, Wu H, Zhang X: Effect of nine plant volatiles in the field on the sex pheromones of Leguminivora glycinivorella. Nat Prod Commun. 2013 Mar;8(3):393-6. [PubMed:23678819  ]