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2-Methylpent-2-enal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

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

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 12177
Zinc: ZINC1699996
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.14
Mass (g/mol) 98.073
Molar Refractivity 30.68
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 137
Vapor Pressure (mmHg@25.00 °C) 7.341
Vapor Density (Air =1) 3.3
Fraction Csp3 0.50
LogP 1.542
iLOGP 1.71
XLOGP3 1.35
WLOGP 1.54
MLOGP 1.28
ESOL Log S -1.17
ESOL Solubility (mg/ml) 6.68
ESOL Solubility (mol/l) 0.068
ESOL Class: esol_class Very soluble
Ali Log S -1.31
Ali Solubility (mg/ml) 4.8
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.01
Silicos-IT Solubility (mg/ml) 9.48
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
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