1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
PubChem CID: 616835
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| Compound Synonyms | 59488-99-2, DTXSID70346982, 1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-, (7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, SCHEMBL10651176, DTXCID30298054, UDGQJBVBTOPBIQ-UHFFFAOYSA-N, 1,4-dioxo-7,7-dimethyl-4,5,6,7-tetrahydro-2-indanacetic acid |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDGQJBVBTOPBIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.192 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.966 |
| Compound Name | 1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6579553999999996 |
| Inchi | InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16) |
| Smiles | CC1(CCC(=O)C2=C1C(=O)C(C2)CC(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients