IMPPAT Phytochemical information: 
1-Octen-3-yl acetate
1-Octen-3-yl acetate
Summary

SMILES: CCCCCC(OC(=O)C)C=C
InChI: InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChIKey: DOJDQRFOTHOBEK-UHFFFAOYSA-N
DeepSMILES: CCCCCCOC=O)C)))C=C
Functional groups: COC(C)=O; C=CC
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 acyls
Synonymous chemical names:
1-octen-3 yl acetate, 1-octen-3-yl acetate, octen-3-ylacetate, 1-octen-3ylacetate, oct-1-en-3-yl-acetate, 1-octen-3-ol acetate, 1-octen-3-yl-acetate, oct-1-en-3-yl acetate, 1-octen-2-yl acetate, octen-3 -yl acetate, 1-octen 3-yl acetate, 1-octyl-3-yl-acetate, 1-Octen-3-yl acetate, 1-oct-en-3yl acetate
External chemical identifiers:
CID:CID_17121; FDASRS:2PZ32LCA02; SureChEMBL:SCHEMBL111270; MolPort-003-960-143
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Octen-3-yl acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 170.25
Log P RDKit 2.68
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 10
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 7
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
1-Octen-3-yl 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 0
Ghose rule RDKit Passed
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 0.35
1-Octen-3-yl acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.12
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