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2-Heptenal, 2-ethyl-

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Heptenal, 2-ethyl-
IUPAC Name: (E)-2-ethylhept-2-enal
Molecular Formula: C9H16O
SMILES: CCCCC=C(CC)C=O
Inchi: 1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7+
Inchi Key: RKQKOUYEJBHOFR-VQHVLOKHSA-N
Cas No: 10031-88-6

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6435838
Zinc: ZINC1850767
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.22
Mass (g/mol) 140.12
Molar Refractivity 45.10
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 55.00 to 60.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.271
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 2.712
iLOGP 2.41
XLOGP3 2.87
WLOGP 2.71
MLOGP 2.28
ESOL Log S -2.19
ESOL Solubility (mg/ml) 0.911
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.89
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.73
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.524
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.081
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