(E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enoic acid
PubChem CID: 163019098
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| 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-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KEXOELSKKSEHAC-GQRGDYHCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.326 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.596 |
| Compound Name | (E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0211521999999995 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-5-13-10(2)6-12(8-14(9)13)7-11(3)15(16)17/h7,10,12-13H,4-6,8H2,1-3H3,(H,16,17)/b11-7+/t10-,12+,13-/m0/s1 |
| Smiles | C[C@H]1C[C@@H](CC2=C(CC[C@@H]12)C)/C=C(\C)/C(=O)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