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

Methyl 2-hexenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl 2-hexenoate
IUPAC Name: methyl (E)-hex-2-enoate
Molecular Formula: C7H12O2
SMILES: CCCC=CC(=O)OC
Inchi: 1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+
Inchi Key: GFUGBRNILVVWIE-AATRIKPKSA-N
Cas No: 13894-63-8

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5364409
Zinc: ZINC1850854
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 36.57
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 168.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 4.057
Vapor Density (Air =1) 4.4
Fraction Csp3 0.57
LogP 1.516
iLOGP 2.34
XLOGP3 1.91
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.57
ESOL Solubility (mg/ml) 3.42
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -2.09
Ali Solubility (mg/ml) 1.05
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.20
Silicos-IT Solubility (mg/ml) 8.01
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.703
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.842
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