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(E)-2-Hexenyl octanoate

Odors

Receptor Interaction

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

General Information

Common Name: (E)-2-Hexenyl octanoate
IUPAC Name: [(E)-hex-2-enyl] octanoate
Molecular Formula: C14H26O2
SMILES: CCCCCCCC(=O)OCC=CCCC
Inchi: 1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3/b11-8+
Inchi Key: IRUGSDVUJNNIMW-DHZHZOJOSA-N
Cas No: 85554-72-9

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5365136
Zinc: ZINC95618218
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.36
Mass (g/mol) 226.193
Molar Refractivity 70.22
Net Charge
HBD
HBA 2
Rt Bonds 11
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 308.00 to 309.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.79
LogP 4.246
iLOGP 3.68
XLOGP3 4.96
WLOGP 4.25
MLOGP 3.58
ESOL Log S -3.64
ESOL Solubility (mg/ml) 0.052
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.25
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.02
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) -4.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.845
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.114
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