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2-Methyl-2-octenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methyl-2-octenal
IUPAC Name: (E)-2-methyloct-2-enal
Molecular Formula: C12H22O2
SMILES: CCCCCC=C(C)C=O
Inchi: 1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7+
Inchi Key: IHZRGRBFNMNNFV-VQHVLOKHSA-N
Cas No: 49576-57-0

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5362580
Zinc: ZINC33839272
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.30
Mass (g/mol) 140.12
Molar Refractivity 60.61
Net Charge
HBD
HBA 2
Rt Bonds 9
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 70.00 to 75.00 @ 8.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.271
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 2.712
iLOGP 3.18
XLOGP3 3.81
WLOGP 3.47
MLOGP 3.04
ESOL Log S -2.88
ESOL Solubility (mg/ml) 0.264
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.06
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.11
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.788
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.765
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