3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
PubChem CID: 572667
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| Compound Synonyms | 128352-69-2, methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate, 3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester, DTXSID90341378, 3,4-DIMETHYL-CYCLOHEX-3-ENECARBOXYLIC ACID METHYL ESTER, SCHEMBL15768178, DTXCID10292459, AKOS006291361, methyl 3,4-dimethylcyclohex-3-enecarboxylate, Methyl 3,4-dimethyl-3-cyclohexene-1-carboxylate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLXHWXTWIQUFRX-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6519632 |
| Inchi | InChI=1S/C10H16O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h9H,4-6H2,1-3H3 |
| Smiles | CC1=C(CC(CC1)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients