2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
PubChem CID: 80297
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| Compound Synonyms | alpha-Thujaplicin, 1946-74-3, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-, 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one, 6TU33PGY8A, CHEMBL1275969, thujaplicin, .alpha.-Thujaplicin, 3-Isopropyltropolone, UNII-6TU33PGY8A, SCHEMBL355645, 2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one, DTXSID70173098, 2-HYDROXY-3-ISOPROPYLCYCLOHEPTA-2,4,6-TRIEN-1-ONE, BDBM50330793, AKOS025402371, AC-8489, 285992-14-5, DB-269411, 2-hydroxy-3-isopropyl-cyclohepta-2,4,6-trien-1-one, 2-hydroxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-7-(1-METHYLETHYL)-, 3IT |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, P14679 |
| Iupac Name | 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUFYVOCKVJOUIR-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.714 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.347 |
| Compound Name | 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6914685333333337 |
| Inchi | InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12) |
| Smiles | CC(C)C1=C(C(=O)C=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all