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(Z)-8-Tetradecenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Z)-8-Tetradecenal
IUPAC Name: (Z)-tetradec-8-enal
Molecular Formula: C14H26O
SMILES: CCCCCC=CCCCCCCC=O
Inchi: 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3/b7-6-
Inchi Key: XAFLGQFKKHZYMU-SREVYHEPSA-N
Cas No: 169054-69-7

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 6430188
Zinc: ZINC33952224
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.36
Mass (g/mol) 210.198
Molar Refractivity 69.14
Net Charge
HBD
HBA 1
Rt Bonds 11
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 295.00 to 299.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.79
LogP 4.662
iLOGP 3.46
XLOGP3 5.41
WLOGP 4.66
MLOGP 3.70
ESOL Log S -3.83
ESOL Solubility (mg/ml) 0.031
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.36
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.964
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.413
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