(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylic acid
PubChem CID: 101678943
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FDUZTAGLNCBNSN-ZFWWWQNUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.314 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.103 |
| Compound Name | (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6135451999999995 |
| Inchi | InChI=1S/C15H24O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h5-6,13,18H,4,7-10H2,1-3H3,(H,16,17)/t13-,15-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@@H]1CCC(=CC1)C(=O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients