ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate

C11H12O5 — CID 54691499

IUPACethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC(=O)C(O)=C2CCC1
InChIInChI=1S/C11H12O5/c1-2-15-10(13)7-5-3-4-6-8(12)11(14)16-9(6)7/h12H,2-5H2,1H3
InChIKeyXIXKPTRQXCPJQO-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.36
Rot. Bonds2

About ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate

ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate (PubChem CID 54691499) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate
PubChem CID54691499
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC(=O)C(O)=C2CCC1
InChIInChI=1S/C11H12O5/c1-2-15-10(13)7-5-3-4-6-8(12)11(14)16-9(6)7/h12H,2-5H2,1H3
InChIKeyXIXKPTRQXCPJQO-UHFFFAOYSA-N
XLogP1.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate (CID 54691499) is ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate is CCOC(=O)C1=C2OC(=O)C(O)=C2CCC1.
What is the InChIKey of ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
The InChIKey is XIXKPTRQXCPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-15-10(13)7-5-3-4-6-8(12)11(14)16-9(6)7/h12H,2-5H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate is sourced from PubChem (CID 54691499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).