8,8-Diethoxy-2,6-dimethyloct-2-ene
| Common Name: |
8,8-Diethoxy-2,6-dimethyloct-2-ene |
| IUPAC Name: |
8,8-diethoxy-2,6-dimethyloct-2-ene |
| Molecular Formula: |
C14H28O2 |
| SMILES: |
CCOC(CC(C)CCC=C(C)C)OCC |
| Inchi: |
1S/C14H28O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,13-14H,6-8,10-11H2,1-5H3 |
| Inchi Key: |
HYNXWFKVWMABRM-UHFFFAOYSA-N |
| Cas No: |
71662-17-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
110.20 |
| Mass (g/mol) |
228.209 |
| Molar Refractivity |
30.08 |
| Net Charge |
|
| HBD |
2 |
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
100.15 |
| Hetero Atoms |
2 |
| Heavy Atoms |
5 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
232 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
4.158 |
| iLOGP |
0.00 |
| XLOGP3 |
-0.41 |
| WLOGP |
0.48 |
| MLOGP |
-1.94 |
| ESOL Log S |
-0.26 |
| ESOL Solubility (mg/ml) |
59.9 |
| ESOL Solubility (mol/l) |
0.543 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.23 |
| Ali Solubility (mg/ml) |
6.51 |
| Ali Solubility (mol/l) |
0.06 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.31 |
| Silicos-IT Solubility (mg/ml) |
224 |
| Silicos-IT Solubility (mol/l) |
2.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.26 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.878 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.848 |
| 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 |
