Undecenoic acid, 3-methylbutyl ester
| Common Name: |
Undecenoic acid, 3-methylbutyl ester |
| IUPAC Name: |
3-methylbutyl (E)-undec-6-enoate |
| Molecular Formula: |
C16H30O2 |
| SMILES: |
CCCCC=CCCCCC(=O)OCCC(C)C |
| Inchi: |
1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-16(17)18-14-13-15(2)3/h7-8,15H,4-6,9-14H2,1-3H3/b8-7+ |
| Inchi Key: |
YAPZGQNSTVDGJX-BQYQJAHWSA-N |
| Cas No: |
12262-03-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
254.41 |
| Mass (g/mol) |
254.225 |
| Molar Refractivity |
79.84 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
12 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
160.00 @ 3.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.00034 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.81 |
| LogP |
4.883 |
| iLOGP |
4.43 |
| XLOGP3 |
5.49 |
| WLOGP |
4.88 |
| MLOGP |
4.09 |
| ESOL Log S |
-4.08 |
| ESOL Solubility (mg/ml) |
0.021 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.80 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.52 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.034 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.349 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
