Ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID: 100323
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| Compound Synonyms | 60263-06-1, ethyl(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate, ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate, Ethyl (1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate, JP-2, NSC658398, NSC289072, 2,5-Cyclohexadiene-1-acetic acid, 1-hydroxy-4-oxo-, ethyl ester, CHEMBL486395, SCHEMBL10249875, DTXSID40209015, PCTPJULDTWCNKF-UHFFFAOYSA-N, ETHYL 2-(1-HYDROXY-4-OXO-1-CYCLOHEXA-2,5-DIENYL)ACETATE, AKOS022184842, FS-8859, NSC 289072, NSC-289072, NSC-658398, NCI60_020510, CS-0149293, JACARANDA PUBERULA, PHYTOQUINOID FROM, Ethyl 1-hydroxy-4-oxo-2,5-cyclohexadien-1-acetate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCTPJULDTWCNKF-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.274 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.469 |
| Compound Name | Ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1389524 |
| Inchi | InChI=1S/C10H12O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h3-6,13H,2,7H2,1H3 |
| Smiles | CCOC(=O)CC1(C=CC(=O)C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Doltsopa (Plant) Rel Props:Source_db:npass_chem_all