trans-Carvyl formate
PubChem CID: 6429196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | trans-Carvyl formate, BPBPWBGJZQBEKD-WDEREUQCSA-, BPBPWBGJZQBEKD-WDEREUQCSA-N, CHEBI:230998, [(1R,5S)-2-methyl-5-prop-1-en-2-yl-1-cyclohex-2-enyl] formate, [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ormate, InChI=1/C11H16O2/c1-8(2)10-5-4-9(3)11(6-10)13-7-12/h4,7,10-11H,1,5-6H2,2-3H3/t10-,11+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Trans-carvyl formate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-carvyl formate can be found in spearmint, which makes trans-carvyl formate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] formate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C11H16O2 |
| Inchi Key | BPBPWBGJZQBEKD-WDEREUQCSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | (1R,5S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl formic acid, trans-Carvyl formic acid |
| Compound Name | trans-Carvyl formate |
| Kingdom | Organic compounds |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C11H16O2/c1-8(2)10-5-4-9(3)11(6-10)13-7-12/h4,7,10-11H,1,5-6H2,2-3H3/t10-,11+/m0/s1 |
| Smiles | CC1=CC[C@@H](C[C@H]1OC=O)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all