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3-(1-Ethoxyethoxy)-3,7-dimethyloct-1-ene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-(1-Ethoxyethoxy)-3,7-dimethyloct-1-ene
IUPAC Name: 3-(1-ethoxyethoxy)-3,7-dimethyloct-1-ene
Molecular Formula: C14H28O2
SMILES: CCOC(C)OC(C)(CCCC(C)C)C=C
Inchi: 1S/C14H28O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h7,12-13H,1,8-11H2,2-6H3
Inchi Key: IJOLRHXMJRNZNP-UHFFFAOYSA-N
Cas No: 84029-93-6

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 163400
Zinc: ZINC5860782
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.37
Mass (g/mol) 228.209
Molar Refractivity 71.15
Net Charge
HBD
HBA 2
Rt Bonds 9
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 260.00 to 262.00
Vapor Pressure (mmHg@25.00 °C) 0.0747
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 4.157
iLOGP 3.80
XLOGP3 4.28
WLOGP 4.16
MLOGP 3.28
ESOL Log S -3.36
ESOL Solubility (mg/ml) 0.1
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.38
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.07
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) -4.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.963
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.671
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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