3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid

C14H16O6 — CID 175485257

IUPAC3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid
SMILESCCOCC(=O)CC(=O)O.O=C1OCc2ccccc21
InChIInChI=1S/C8H6O2.C6H10O4/c9-8-7-4-2-1-3-6(7)5-10-8;1-2-10-4-5(7)3-6(8)9/h1-4H,5H2;2-4H2,1H3,(H,8,9)
InChIKeyWMSDELRXXNJSBP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.42
Rot. Bonds5

About 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid

3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid (PubChem CID 175485257) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid.

Molecular Properties

Compound Name3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid
PubChem CID175485257
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid
SMILESCCOCC(=O)CC(=O)O.O=C1OCc2ccccc21
InChIInChI=1S/C8H6O2.C6H10O4/c9-8-7-4-2-1-3-6(7)5-10-8;1-2-10-4-5(7)3-6(8)9/h1-4H,5H2;2-4H2,1H3,(H,8,9)
InChIKeyWMSDELRXXNJSBP-UHFFFAOYSA-N
XLogP1.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid?
The IUPAC name of 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid (CID 175485257) is 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid.
What is the SMILES notation for 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid?
The canonical SMILES for 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid is CCOCC(=O)CC(=O)O.O=C1OCc2ccccc21.
What is the InChIKey of 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid?
The InChIKey is WMSDELRXXNJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C6H10O4/c9-8-7-4-2-1-3-6(7)5-10-8;1-2-10-4-5(7)3-6(8)9/h1-4H,5H2;2-4H2,1H3,(H,8,9).
What are the key properties of 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid?
3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2-benzofuran-1-one;4-ethoxy-3-oxobutanoic acid is sourced from PubChem (CID 175485257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).