2-Butenoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester
| Common Name: |
2-Butenoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester |
| IUPAC Name: |
3,7-dimethyloct-6-enyl 3-methylbut-2-enoate |
| Molecular Formula: |
C15H26O2 |
| SMILES: |
CC(CCC=C(C)C)CCOC(=O)C=C(C)C |
| Inchi: |
1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3 |
| Inchi Key: |
DCEUMOZSMAUPSP-UHFFFAOYSA-N |
| Cas No: |
20770-40-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
238.37 |
| Mass (g/mol) |
238.193 |
| Molar Refractivity |
74.56 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
289.00 to 291.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00049 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
4.268 |
| iLOGP |
3.98 |
| XLOGP3 |
5.22 |
| WLOGP |
4.27 |
| MLOGP |
3.74 |
| ESOL Log S |
-4.08 |
| ESOL Solubility (mg/ml) |
0.02 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.52 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.36 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-4.05 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.726 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.711 |
| 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 |
