2-[(8aR)-2,4a-dimethyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 5316106
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | CYEPMWTWHPYWLF-IUDNXUCKSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | 2-[(8aR)-2,4a-dimethyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(8aR)-2,4a-dimethyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.1962692 |
| Inchi | InChI=1S/C16H24O2/c1-11-6-5-7-15(3)8-9-16(4,10-13(11)15)12(2)14(17)18/h13H,1-2,5-10H2,3-4H3,(H,17,18)/t13-,15?,16?/m1/s1 |
| Smiles | CC12CCCC(=C)[C@H]1CC(CC2)(C)C(=C)C(=O)O |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H24O2 |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients