OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Hexenoic acid

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: 2-Hexenoic acid
IUPAC Name: (E)-hex-2-enoic acid
Molecular Formula: C6H10O2
SMILES: CCCC=CC(=O)O
Inchi: 1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
Inchi Key: NIONDZDPPYHYKY-SNAWJCMRSA-N
Cas No: 13419-69-7

Functional Group

Acid
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5282707
Zinc: ZINC1850698
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.14
Mass (g/mol) 114.068
Molar Refractivity 32.25
Net Charge -1
HBD 1
HBA 2
Rt Bonds 3
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 28.00 to 34.00
Boiling Point (°C@760.00mm Hg) 217.00 
Vapor Pressure (mmHg@25.00 °C) 0.054
Vapor Density (Air =1) 3.9
Fraction Csp3 0.50
LogP 1.427
iLOGP 1.45
XLOGP3 1.20
WLOGP 1.43
MLOGP 1.17
ESOL Log S -1.11
ESOL Solubility (mg/ml) 8.95
ESOL Solubility (mol/l) 0.078
ESOL Class: esol_class Very soluble
Ali Log S -1.58
Ali Solubility (mg/ml) 3
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.48
Silicos-IT Solubility (mg/ml) 37.5
Silicos-IT Solubility (mol/l) 0.33
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.14
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.761
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.64
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 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0