3,8(9)-p-Menthadien-1-ol
PubChem CID: 5319364
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,8(9)-p-Menthadien-1-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | 3,8(9)-p-menthadien-1-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. 3,8(9)-p-menthadien-1-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3,8(9)-p-menthadien-1-ol can be found in pepper (spice), which makes 3,8(9)-p-menthadien-1-ol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-methyl-4-prop-1-en-2-ylcyclohex-3-en-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 | ZAGYKNAXCCJVSM-JTQLQIEISA-N |
| Fcsp3 | 0.6 |
| Logs | -2.263 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.858 |
| Compound Name | 3,8(9)-p-Menthadien-1-ol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.1353694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,11H,1,5-7H2,2-3H3/t10-/m0/s1 |
| Smiles | CC(=C)C1=CC[C@](CC1)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all