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Hex-3-enyl hexadecanoate

Odors

Receptor Interaction

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

General Information

Common Name: Hex-3-enyl hexadecanoate
IUPAC Name: hex-3-enyl hexadecanoate
Molecular Formula: C22H42O2
SMILES: CCCCCCCCCCCCCCCC(=O)OCCC=CCC
Inchi: 1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3
Inchi Key: IUZMHZICJDXCSE-UHFFFAOYSA-N
Cas No: 233666-03-0

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 53936829
Zinc: ZINC100306062
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 338.57
Mass (g/mol) 338.318
Molar Refractivity 108.68
Net Charge
HBD
HBA 2
Rt Bonds 19
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 386.00 to 387.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 7.367
iLOGP 5.84
XLOGP3 9.28
WLOGP 7.37
MLOGP 5.47
ESOL Log S -6.53
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -9.73
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -7.28
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -1.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.098
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.919
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 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0