3-Methyl-1,2-cyclopentanediol
PubChem CID: 33945
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| Compound Synonyms | 27583-37-5, 3-METHYL-1,2-CYCLOPENTANEDIOL, 3-methylcyclopentane-1,2-diol, 1,2-Cyclopentanediol, 3-methyl-, 3-Methylcyclopentan-1,2-diol, QHP8NDM33W, NSC-403839, NSC403839, 3-Methylcyclopentanediol, UNII-QHP8NDM33W, SCHEMBL5831651, DTXSID50950248, KANFKJUPLALTDB-UHFFFAOYSA-N, 3-Methyl-1,2-cyclopentanediol #, AKOS028113768, NSC 403839, AS-60735, DB-047248, CS-0021855 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylcyclopentane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KANFKJUPLALTDB-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.26 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.389 |
| Compound Name | 3-Methyl-1,2-cyclopentanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7302919999999998 |
| Inchi | InChI=1S/C6H12O2/c1-4-2-3-5(7)6(4)8/h4-8H,2-3H2,1H3 |
| Smiles | CC1CCC(C1O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients