5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

C10H10O4 — CID 54015301

IUPAC5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(=O)C1CCC2=C(C1)C(=O)OC2=O
InChIInChI=1S/C10H10O4/c1-5(11)6-2-3-7-8(4-6)10(13)14-9(7)12/h6H,2-4H2,1H3
InChIKeyKVFFYXQYCOFTJV-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.76
Rot. Bonds1

About 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54015301) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54015301
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(=O)C1CCC2=C(C1)C(=O)OC2=O
InChIInChI=1S/C10H10O4/c1-5(11)6-2-3-7-8(4-6)10(13)14-9(7)12/h6H,2-4H2,1H3
InChIKeyKVFFYXQYCOFTJV-UHFFFAOYSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 54015301) is 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is CC(=O)C1CCC2=C(C1)C(=O)OC2=O.
What is the InChIKey of 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is KVFFYXQYCOFTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-5(11)6-2-3-7-8(4-6)10(13)14-9(7)12/h6H,2-4H2,1H3.
What are the key properties of 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 194.19 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54015301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).