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2-Methyl-2-pentenal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methyl-2-pentenal
IUPAC Name: (E)-2-methylpent-2-enal
Molecular Formula: C4H10S3
SMILES: CCC=C(C)C=O
Inchi: 1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+
Inchi Key: IDEYZABHVQLHAF-GQCTYLIASA-N
Cas No: 623-36-9

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 5319754
Zinc: ZINC1699996
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.32
Mass (g/mol) 98.073
Molar Refractivity 44.11
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 75.90
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 137.00 
Vapor Pressure (mmHg@25.00 °C) 7.341
Vapor Density (Air =1) 3.3
Fraction Csp3 1.00
LogP 1.542
iLOGP 2.33
XLOGP3 2.24
WLOGP 3.06
MLOGP 1.82
ESOL Log S -1.94
ESOL Solubility (mg/ml) 1.76
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -3.47
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.78
Silicos-IT Solubility (mg/ml) 2.56
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.547
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.616
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