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

(Z)-3-Hexenyl decanoate

Odors

Receptor Interaction

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

General Information

Common Name: (Z)-3-Hexenyl decanoate
IUPAC Name: [(Z)-hex-3-enyl] decanoate
Molecular Formula: C16H30O2
SMILES: CCCCCCCCCC(=O)OCCC=CCC
Inchi: 1S/C16H30O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h6,8H,3-5,7,9-15H2,1-2H3/b8-6-
Inchi Key: APSRJAGZYONPLL-VURMDHGXSA-N
Cas No: 85554-69-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5367684
Zinc: ZINC111898335
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 254.41
Mass (g/mol) 254.225
Molar Refractivity 79.84
Net Charge
HBD
HBA 2
Rt Bonds 13
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 315.00 
Vapor Pressure (mmHg@25.00 °C) 0.000216
Vapor Density (Air =1)
Fraction Csp3 0.81
LogP 5.027
iLOGP 4.04
XLOGP3 6.03
WLOGP 5.03
MLOGP 4.09
ESOL Log S -4.36
ESOL Solubility (mg/ml) 0.011
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.36
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.89
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) -3.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.047
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.911
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