2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2E)-
| Common Name: |
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2E)- |
| IUPAC Name: |
[(E)-hex-3-enyl] (Z)-2-methylbut-2-enoate |
| Molecular Formula: |
C11H18O2 |
| SMILES: |
CCC=CCCOC(=O)C(=CC)C |
| Inchi: |
1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6+,10-5- |
| Inchi Key: |
JNWQKXUWZWKUAY-BAGHCZIJSA-N |
| Cas No: |
67883-79-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
182.26 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
55.33 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
140.00 @ 30.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.0306 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.55 |
| LogP |
2.852 |
| iLOGP |
3.20 |
| XLOGP3 |
3.08 |
| WLOGP |
2.85 |
| MLOGP |
2.67 |
| ESOL Log S |
-2.51 |
| ESOL Solubility (mg/ml) |
0.558 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.30 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.12 |
| Silicos-IT Solubility (mg/ml) |
1.37 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.22 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.968 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.754 |
| 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 |
