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

Ethyl 9-decenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 9-decenoate
IUPAC Name: ethyl dec-9-enoate
Molecular Formula: C16H32O2
SMILES: CCOC(=O)CCCCCCCC=C
Inchi: 1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3
Inchi Key: BKOJTZORTHALGP-UHFFFAOYSA-N
Cas No: 67233-91-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 522255
Zinc: ZINC32155366
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 256.42
Mass (g/mol) 198.162
Molar Refractivity 80.31
Net Charge
HBD
HBA 2
Rt Bonds 14
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 249.00 to 250.00
Vapor Pressure (mmHg@25.00 °C) 0.022
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 3.466
iLOGP 4.57
XLOGP3 6.51
WLOGP 5.25
MLOGP 4.19
ESOL Log S -4.61
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.86
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.61
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.86
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.004
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