IMPPAT Phytochemical information: 
1-Octen-3-OL
1-Octen-3-OL
Summary

SMILES: CCCCCC(C=C)O
InChI: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKey: VSMOENVRRABVKN-UHFFFAOYSA-N
DeepSMILES: CCCCCCC=C))O
Functional groups: CO; C=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols
Synonymous chemical names:
Octen-3-ol, 1-octen-3-0l, amyl-vinyl carbinol, 1-octen-3-o1, 1-octen-3ol, locten-3ol, 1-octen-3-ol, oct-1 -en-3-01, 1-octen-3-ol*, 1 -octen-3-ol, 1-octene-3-ol(amylvinylcarbinol), 1-Octen-3-ol, oct-1-en-3-01, oct- 1 -en-3-ol, 1 octen-3-ol, i-octen-3-ol, 1 aten-3-01, 1-octen– 3-ol, 1-octen3ol, 1-octene 3-ol, 1-oct-3-ol, 1-Octen-3-OL, Oct-1-en-3-ol, 1- octen- 3ol, oct- 1-en-3-01, 1- octen-3-ol, 1-oct en-3- ol, 1‐octen‐3‐ol, oct-1-en-3-ol, 1-octen 3 ol, l-octen-3-ol
External chemical identifiers:
CID:CID_18827; ChEMBL:CHEMBL3183573; ChEBI:CHEBI:34118; FDASRS:WXB511GE38; SureChEMBL:SCHEMBL41968; MolPort-001-782-881
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Octen-3-OL
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 128.22
Log P RDKit 2.11
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.75
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
1-Octen-3-OL
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.443876
1-Octen-3-OL
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 -5.27
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