[4-hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxododeca-2,7-dienyl]phenyl] acetate
PubChem CID: 11811126
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxododeca-2,7-dienyl]phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABJRGWIGTXMLIB-BHOLAXHDSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.783 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.131 |
| Compound Name | [4-hydroxy-5-methyl-2-[(2E,7Z)-3,7,11-trimethyl-9-oxododeca-2,7-dienyl]phenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.682169828571428 |
| Inchi | InChI=1S/C24H34O4/c1-16(2)12-22(26)13-18(4)9-7-8-17(3)10-11-21-15-23(27)19(5)14-24(21)28-20(6)25/h10,13-16,27H,7-9,11-12H2,1-6H3/b17-10+,18-13- |
| Smiles | CC1=CC(=C(C=C1O)C/C=C(\C)/CCC/C(=C\C(=O)CC(C)C)/C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients