alpha-Bisabolol acetate
PubChem CID: 40457819
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| Compound Synonyms | .alpha.-Bisabolol acetate, RQYNNIWGGJJGDH-IRXDYDNUSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C17H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQYNNIWGGJJGDH-IRXDYDNUSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.555 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.183 |
| Compound Name | alpha-Bisabolol acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8066358 |
| Inchi | InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients