Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)-
PubChem CID: 12642439
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| Compound Synonyms | Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)-, 102917-36-2, DTXSID90145570, trans-p-mentha-1(7),8-dien-2-ol, CHEMBL453674, DTXCID1068061, SCHEMBL12900963, PNVTXOFNJFHXOK-UWVGGRQHSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | Trans-p-mentha-1(7),8-dien-2-ol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Trans-p-mentha-1(7),8-dien-2-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-p-mentha-1(7),8-dien-2-ol can be found in wild celery, which makes trans-p-mentha-1(7),8-dien-2-ol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNVTXOFNJFHXOK-UWVGGRQHSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Synonyms | Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)-, p-Mentha-1(7),8-dien-2-ol, trans, trans-1(7),8-p-Menthadien-2-ol, trans-Mentha-1(7),8-dien-2-ol, trans-p-Menth-1(7),8-dien-2-ol, trans-p-Mentha-1(7), 8-dien-2-ol, trans-p-Mentha-1(7),8-diene-2-ol |
| Compound Name | Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.1668694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1 |
| Smiles | CC(=C)[C@H]1CCC(=C)[C@H](C1)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chenopodium Ambrosioides (Plant) Rel Props:Source_db:npass_chem_all