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

C10H12O3 — CID 11008523

IUPAC7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(=O)C1CCC(=O)C2=C1OCC2
InChIInChI=1S/C10H12O3/c1-6(11)7-2-3-9(12)8-4-5-13-10(7)8/h7H,2-5H2,1H3
InChIKeyGLVSYJZAGUCPQF-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds1

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

7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 11008523) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID11008523
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(=O)C1CCC(=O)C2=C1OCC2
InChIInChI=1S/C10H12O3/c1-6(11)7-2-3-9(12)8-4-5-13-10(7)8/h7H,2-5H2,1H3
InChIKeyGLVSYJZAGUCPQF-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 11008523) is 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC(=O)C1CCC(=O)C2=C1OCC2.
What is the InChIKey of 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is GLVSYJZAGUCPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)7-2-3-9(12)8-4-5-13-10(7)8/h7H,2-5H2,1H3.
What are the key properties of 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 180.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 11008523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).