ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C10H10O4 — CID 54688322

IUPACethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccc(O)c(=O)cc1
InChIInChI=1S/C10H10O4/c1-2-14-10(13)7-3-5-8(11)9(12)6-4-7/h3-6H,2H2,1H3,(H,11,12)
InChIKeyMBNPDRVGFYQRRX-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.93
Rot. Bonds2

About ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate

ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 54688322) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID54688322
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Nameethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccc(O)c(=O)cc1
InChIInChI=1S/C10H10O4/c1-2-14-10(13)7-3-5-8(11)9(12)6-4-7/h3-6H,2H2,1H3,(H,11,12)
InChIKeyMBNPDRVGFYQRRX-UHFFFAOYSA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 7-deshydroxypyrogallin-4-carboxylate
CID 5098884
Ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 118722285
Methyl 4,6-dihydroxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132290
Viticolin B
CID 51350070
(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioate
CID 25244909
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid methyl ester
CID 11369024
Methyl 4,6,7-trihydroxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132279
Methyl 6-hydroxy-4,7-dimethoxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132292
Goupiolone A
CID 10423557
7,9-Dihydroxy-3-methylcyclohepta[c]pyran-6(1H)-one
CID 136631898
Stipitalide
CID 102515496
2-Hydroxy-4-carboxymuconate semialdehyde
CID 25201912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 54688322) is ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate is CCOC(=O)c1ccc(O)c(=O)cc1.
What is the InChIKey of ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is MBNPDRVGFYQRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-14-10(13)7-3-5-8(11)9(12)6-4-7/h3-6H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 54688322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).