ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate

C9H10O5 — CID 142171281

IUPACethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(O)C(=O)C(O)=C1
InChIInChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-5,10-11H,2H2,1H3
InChIKeyRKBMAFNDVKZEAU-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.63
Rot. Bonds2

About ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate

ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate (PubChem CID 142171281) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate
PubChem CID142171281
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(O)C(=O)C(O)=C1
InChIInChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-5,10-11H,2H2,1H3
InChIKeyRKBMAFNDVKZEAU-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
CID 135040910
propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate
CID 153399185
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate
CID 70607452
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11566123

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate (CID 142171281) is ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate is CCOC(=O)C1C=C(O)C(=O)C(O)=C1.
What is the InChIKey of ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate?
The InChIKey is RKBMAFNDVKZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-5,10-11H,2H2,1H3.
What are the key properties of ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate?
ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate has a molecular weight of 198.17 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 142171281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).