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4-Ethyloctanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Ethyloctanal
IUPAC Name: 4-ethyloctanal
Molecular Formula: C15H26O4
SMILES: CCCCC(CC)CCC=O
Inchi: 1S/C10H20O/c1-3-5-7-10(4-2)8-6-9-11/h9-10H,3-8H2,1-2H3
Inchi Key: OWCKBMRUMZFWED-UHFFFAOYSA-N
Cas No: 58475-04-0

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 21918450
Zinc: ZINC43502271
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.36
Mass (g/mol) 156.151
Molar Refractivity 74.41
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings
TPSA 52.60
Hetero Atoms 1
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 201.00 to 203.00
Vapor Pressure (mmHg@25.00 °C) 0.276
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 3.182
iLOGP 3.29
XLOGP3 3.96
WLOGP 3.09
MLOGP 2.53
ESOL Log S -3.55
ESOL Solubility (mg/ml) 0.076
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.77
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.09
Silicos-IT Solubility (mg/ml) 0.22
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) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.061
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.617
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