3-(1-Ethoxyethoxy)-3,7-dimethyloct-1-ene Tropical Sweet Fruity Fresh Floral Cardamom 84029-93-6 84029-93-6 Cardamom Floral Fresh Fruity Sweet Tropical 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
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
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
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
