beta-Pinene, 3-(acetylmethyl)-
PubChem CID: 539536
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| Compound Synonyms | .beta.-Pinene, 3-(acetylmethyl)-, ZJKXUGPLOAFMNP-UHFFFAOYSA-N, 1-(6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl)acetone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJKXUGPLOAFMNP-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.06 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.808 |
| Compound Name | beta-Pinene, 3-(acetylmethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4941723999999996 |
| Inchi | InChI=1S/C13H20O/c1-8(14)5-10-6-11-7-12(9(10)2)13(11,3)4/h10-12H,2,5-7H2,1,3-4H3 |
| Smiles | CC(=O)CC1CC2CC(C1=C)C2(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients