IMPPAT Phytochemical information: 
cis-3-Hexenyl acetate
cis-3-Hexenyl acetate
Summary

SMILES: CC/C=C\CCOC(=O)C
InChI: InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
InChIKey: NPFVOOAXDOBMCE-PLNGDYQASA-N
DeepSMILES: CC/C=C\CCOC=O)C
Functional groups: C/C=C\C; COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Carboxylic acid derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
Synonymous chemical names:
(z)3-hexenyl acetate, 3-hexenyl acetate (z), cis-3-hexenyl acetate, cis-hex-3-enyl acetate, (z)-hex-3-enyl acetate, (z)-hex-3-enyl acetate, cis-3-Hexenyl acetate, cis-hex-3-en-1-yl acetate, (z)-3-hexenyl-acetate, cis-3-hexenyl-acetate, (z)-%hexenyl acetate, cis-hex-3-enylacetate, cis-hexenyl-1-acetate, (Z)-3-hexenylacetate, cis-hex-3-enyl-acetate, (Z)-3-hexenyl acetate
External chemical identifiers:
CID:CID_5363388; ChEMBL:CHEMBL2251454; ChEBI:CHEBI:61316; ZINC:ZINC000005225119; FDASRS:6INA6GC5I6; SureChEMBL:SCHEMBL113309; MolPort-003-960-074
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
cis-3-Hexenyl acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 142.2
Log P RDKit 1.91
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
cis-3-Hexenyl acetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.34
cis-3-Hexenyl acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No