(Z)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal
PubChem CID: 5315159
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RJZWGDPBGWGJNU-NTMALXAHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | (Z)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.065108 |
| Inchi | InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8- |
| Smiles | CC1CCC(C2=C(CCC12)C)/C=C(/C)\C=O |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H22O |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients