1-[(1S,3aR,7S,7aS)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]ethanone
PubChem CID: 101326882
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1S,3aR,7S,7aS)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXBQKXOLPYNGHE-XQLPTFJDSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.892 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.235 |
| Compound Name | 1-[(1S,3aR,7S,7aS)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1469072 |
| Inchi | InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h5,9,12-15H,6-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 |
| Smiles | CC1=CC[C@H]([C@H]2[C@H]1CC[C@@H]2C(=O)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients