ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate

C11H8O6 — CID 54686232

IUPACethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)c2ccoc2C1=O
InChIInChI=1S/C11H8O6/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3
InChIKeySXWXRCPGUHMLLI-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.03
Rot. Bonds2

About ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate

ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate (PubChem CID 54686232) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate
PubChem CID54686232
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Nameethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)c2ccoc2C1=O
InChIInChI=1S/C11H8O6/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3
InChIKeySXWXRCPGUHMLLI-UHFFFAOYSA-N
XLogP1.03
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(5-Formyl-2-furyl)benzoic acid
CID 612216
2-(4-Methoxyphenyl)furan-3,4-dicarboxylic acid
CID 2264893
2-(5-Formylfuran-2-yl)benzoic acid
CID 2771930
2-Phenylfuran-3-carboxylic acid
CID 234849
(S)-Batatic acid
CID 12300005
Ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 659443
3-(Hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
CID 77050772
Benzeneacetic acid, 3-(2-furanylcarbonyl)-alpha-methyl-
CID 3060060
Methyl 3-(furan-2-yl)-3-oxopropanoate
CID 228584
Methyl 2-(5-formylfuran-2-yl)benzoate
CID 763803
Ethyl 3-(fur-2-yl)-3-oxopropanoate
CID 2759240
2-[(4-Carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate (CID 54686232) is ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate is CCOC(=O)C1=C(O)C(=O)c2ccoc2C1=O.
What is the InChIKey of ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate?
The InChIKey is SXWXRCPGUHMLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3.
What are the key properties of ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate?
ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate has a molecular weight of 236.18 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate is sourced from PubChem (CID 54686232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).