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

4-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: 4-Methyl-2-pentenal
IUPAC Name: (E)-4-methylpent-2-enal
Molecular Formula: C6H10O
SMILES: CC(C)C=CC=O
Inchi: 1S/C6H10O/c1-6(2)4-3-5-7/h3-6H,1-2H3/b4-3+
Inchi Key: RIWPMNBTULNXOH-ONEGZZNKSA-N
Cas No: 5362-56-1

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: 5916154
Zinc: ZINC1602581
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) 126.00 to 130.00
Vapor Pressure (mmHg@25.00 °C) 9.925
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.397
iLOGP 1.69
XLOGP3 1.31
WLOGP 1.40
MLOGP 1.28
ESOL Log S -1.14
ESOL Solubility (mg/ml) 7.08
ESOL Solubility (mol/l) 0.072
ESOL Class: esol_class Very soluble
Ali Log S -1.27
Ali Solubility (mg/ml) 5.28
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.66
Silicos-IT Solubility (mg/ml) 21.5
Silicos-IT Solubility (mol/l) 0.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.638
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.882
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