2-Isopropyl-5-methyl-2-hexenal
| Common Name: |
2-Isopropyl-5-methyl-2-hexenal |
| IUPAC Name: |
(E)-5-methyl-2-propan-2-ylhex-2-enal |
| Molecular Formula: |
C10H18O |
| SMILES: |
CC(C)CC=C(C=O)C(C)C |
| Inchi: |
1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6- |
| Inchi Key: |
IOLQAHFPDADCHJ-POHAHGRESA-N |
| Cas No: |
35158-25-9 |
| Aldehydes |
| Esters |
| Pyrazine |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.25 |
| Mass (g/mol) |
154.136 |
| Molar Refractivity |
50.40 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
189 |
| Vapor Pressure (mmHg@25.00 °C) |
0.2 |
| Vapor Density (Air =1) |
5.3 |
| Fraction Csp3 |
0.60 |
| LogP |
2.814 |
| iLOGP |
2.91 |
| XLOGP3 |
3.12 |
| WLOGP |
2.67 |
| MLOGP |
2.59 |
| ESOL Log S |
-2.37 |
| ESOL Solubility (mg/ml) |
0.664 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.21 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.88 |
| Silicos-IT Solubility (mg/ml) |
2.03 |
| 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) |
-5.03 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.848 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.083 |
| 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 |
