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2-Octenoic acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: 2-Octenoic acid
IUPAC Name: (E)-oct-2-enoic acid
Molecular Formula: C8H14O2
SMILES: CCCCCC=CC(=O)O
Inchi: 1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
Inchi Key: CWMPPVPFLSZGCY-VOTSOKGWSA-N
Cas No: 1871-67-6

Functional Group

Acid
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5282714
Zinc: ZINC1693960
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 41.87
Net Charge -1
HBD 1
HBA 2
Rt Bonds 5
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 5.00 to 6.00
Boiling Point (°C@760.00mm Hg) 154.00 @ 22.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.207
iLOGP 1.88
XLOGP3 2.28
WLOGP 2.21
MLOGP 1.85
ESOL Log S -1.83
ESOL Solubility (mg/ml) 2.11
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -2.70
Ali Solubility (mg/ml) 0.28
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.32
Silicos-IT Solubility (mg/ml) 6.73
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.55
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.738
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.986
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0