(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID: 154812459
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORSAOVRZIKEJLG-PKSNXOPFSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.088 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.22 |
| Compound Name | (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.933962000000001 |
| Inchi | InChI=1S/C22H34O4/c1-17(2)9-6-13-21(22(24)25)14-8-12-18(3)10-7-11-19(4)15-16-26-20(5)23/h9-10,14-15H,6-8,11-13,16H2,1-5H3,(H,24,25)/b18-10+,19-15+,21-14+ |
| Smiles | CC(=CCC/C(=C\CC/C(=C/CC/C(=C/COC(=O)C)/C)/C)/C(=O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients