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

Ethyl 5-hexenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 5-hexenoate
IUPAC Name: ethyl hex-5-enoate
Molecular Formula: C8H14O2
SMILES: CCOC(=O)CCCC=C
Inchi: 1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3
Inchi Key: RJLJOXJZWMGEFD-UHFFFAOYSA-N
Cas No: 54653-25-7

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6420258
Zinc: ZINC2567418
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 181.00 to 182.00
Vapor Pressure (mmHg@25.00 °C) 1.501
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 1.906
iLOGP 2.20
XLOGP3 2.22
WLOGP 1.91
MLOGP 1.85
ESOL Log S -1.72
ESOL Solubility (mg/ml) 2.68
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -2.41
Ali Solubility (mg/ml) 0.56
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.00
Silicos-IT Solubility (mg/ml) 1.44
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.63
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.182
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