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

Ethyl (2Z)-oct-2-enoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl (2Z)-oct-2-enoate
IUPAC Name: ethyl (Z)-oct-2-enoate
Molecular Formula: C9H16O2
SMILES: CCCCCC=CC(=O)OCC
Inchi: 1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8-
Inchi Key: AISZSTYLOVXFII-HJWRWDBZSA-N
Cas No: 2351-90-8

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: 5352768
Zinc: ZINC2040380
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 170.131
Molar Refractivity 46.19
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 94.00 @ 30.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.146
Vapor Density (Air =1) >1
Fraction Csp3 0.67
LogP 2.686
iLOGP 2.43
XLOGP3 2.36
WLOGP 2.30
MLOGP 2.17
ESOL Log S -1.90
ESOL Solubility (mg/ml) 1.97
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.55
Ali Solubility (mg/ml) 0.44
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.04
Silicos-IT Solubility (mg/ml) 1.43
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) -5.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.615
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.007
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