(1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID: 15109115
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFKGGMRELGBRAF-ZETCQYMHSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.848 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.208 |
| Compound Name | (1R)-2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7353577999999998 |
| Inchi | InChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m0/s1 |
| Smiles | CC1=CC([C@@H](CC1=O)C(=O)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients