(E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enal
PubChem CID: 162947922
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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 | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZNCIJGQYRASEV-GHKOFPOXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.987 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.763 |
| Compound Name | (E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9076079999999997 |
| Inchi | InChI=1S/C15H22O/c1-10(9-16)6-13-7-12(3)14-5-4-11(2)15(14)8-13/h6,9,12-14H,4-5,7-8H2,1-3H3/b10-6+/t12-,13-,14-/m0/s1 |
| Smiles | C[C@H]1C[C@@H](CC2=C(CC[C@@H]12)C)/C=C(\C)/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients