1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
PubChem CID: 73815131
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| Compound Synonyms | 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol, CHEBI:180225, 1-cyclopropyl-4-methylcyclohexane-1,3-diol, 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol, 9CI, [1S-(1alpha,3alpha,4alpha)]-1-Cyclopropyl-4-methyl-1,3-cyclohexsanediol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NTSNDVXMQVLQPO-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Compound Name | 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol |
| Description | 9,10-cyclo-2,4-menthanediol, also known as 1-cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ci, is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 9,10-cyclo-2,4-menthanediol is soluble (in water) and a very weakly acidic compound (based on its pKa). 9,10-cyclo-2,4-menthanediol can be found in pistachio, which makes 9,10-cyclo-2,4-menthanediol a potential biomarker for the consumption of this food product. |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-cyclopropyl-4-methylcyclohexane-1,3-diol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3 |
| Smiles | CC1CCC(CC1O)(C2CC2)O |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H18O2 |
- 1. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Source_db:fooddb_chem_all