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Propyl 2,4-decadienoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl 2,4-decadienoate
IUPAC Name: propyl (2E,4E)-deca-2,4-dienoate
Molecular Formula: C10H18O2
SMILES: CCCCCC=CC=CC(=O)OCCC
Inchi: 1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+
Inchi Key: RKDOXCGYGLYOBV-BNFZFUHLSA-N
Cas No: 84788-08-9

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5362592
Zinc: ZINC5820001
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 210.162
Molar Refractivity 51.48
Net Charge
HBD 1
HBA 2
Rt Bonds 7
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 110.00 @ 0.40 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 3.632
iLOGP 2.30
XLOGP3 2.93
WLOGP 2.99
MLOGP 2.47
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.895
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.37
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.15
Silicos-IT Solubility (mg/ml) 1.19
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.26
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.925
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.831
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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