2,6-Decadienal, 3,7,9-trimethyl-
| Common Name: |
2,6-Decadienal, 3,7,9-trimethyl- |
| IUPAC Name: |
(2E,6E)-3,7,9-trimethyldeca-2,6-dienal |
| Molecular Formula: |
C13H22O |
| SMILES: |
CC(C)CC(=CCCC(=CC=O)C)C |
| Inchi: |
1S/C13H22O/c1-11(2)10-13(4)7-5-6-12(3)8-9-14/h7-9,11H,5-6,10H2,1-4H3/b12-8+,13-7+ |
| Inchi Key: |
INLBYQNSKXMVTI-SWZPTJTJSA-N |
| Cas No: |
58605-97-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
194.31 |
| Mass (g/mol) |
194.167 |
| Molar Refractivity |
63.86 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
279.00 to 280.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.904 |
| iLOGP |
3.09 |
| XLOGP3 |
4.26 |
| WLOGP |
3.90 |
| MLOGP |
3.34 |
| ESOL Log S |
-3.33 |
| ESOL Solubility (mg/ml) |
0.09 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.33 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.82 |
| Silicos-IT Solubility (mg/ml) |
0.29 |
| 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) |
-4.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.709 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.598 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
