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

Ethyl (E)-3-hexenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl (E)-3-hexenoate
IUPAC Name: ethyl (Z)-hex-3-enoate
Molecular Formula: C10H18O
SMILES: CCC=CCC(=O)OCC
Inchi: 1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
Inchi Key: VTSFIPHRNAESED-WAYWQWQTSA-N
Cas No: 64187-83-3

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5362623
Zinc: ZINC14438654
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 142.099
Molar Refractivity 49.91
Net Charge
HBD
HBA 1
Rt Bonds 7
Rings
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 1.553
Vapor Density (Air =1) >1
Fraction Csp3 0.70
LogP 1.906
iLOGP 2.64
XLOGP3 2.87
WLOGP 3.10
MLOGP 2.59
ESOL Log S -2.14
ESOL Solubility (mg/ml) 1.11
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.89
Ali Solubility (mg/ml) 0.2
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.72
Silicos-IT Solubility (mg/ml) 0.3
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.83
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.301
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