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3-Dodecenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Dodecenal
IUPAC Name: (E)-dodec-3-enal
Molecular Formula: C12H22O
SMILES: CCCCCCCCC=CCC=O
Inchi: 1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3/b10-9+
Inchi Key: HBBONAOKVLYWBI-MDZDMXLPSA-N
Cas No: 68083-57-8

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 6430159
Zinc: ZINC100501000
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.30
Mass (g/mol) 182.167
Molar Refractivity 59.52
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 256.39 
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 3.882
iLOGP 3.02
XLOGP3 4.38
WLOGP 3.88
MLOGP 3.16
ESOL Log S -3.14
ESOL Solubility (mg/ml) 0.133
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.45
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.54
Silicos-IT Solubility (mg/ml) 0.05
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) -4.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.855
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.53
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0