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Ethyl linoleate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl linoleate
IUPAC Name: ethyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular Formula: C7H12O2
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OCC
Inchi: 1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-
Inchi Key: FMMOOAYVCKXGMF-MURFETPASA-N
Cas No: 544-35-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5282184
Zinc: ZINC4474575 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 308.272
Molar Refractivity 37.06
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 21.00 to 24.00
Boiling Point (°C@760.00mm Hg) 388.00 to 389.00
Vapor Pressure (mmHg@25.00 °C) 0.00003
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 6.363
iLOGP 1.70
XLOGP3 1.96
WLOGP 1.82
MLOGP 1.52
ESOL Log S -1.67
ESOL Solubility (mg/ml) 2.73
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -2.37
Ali Solubility (mg/ml) 0.55
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.89
Silicos-IT Solubility (mg/ml) 16.6
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.69
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.894
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.562
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 1
OATP1B1 inhibitor 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0