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

C8H8O3 — CID 12475

IUPAC4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
InChIKeyHMMBJOWWRLZEMI-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.94
Rot. Bonds

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

4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 12475) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID12475
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
InChIKeyHMMBJOWWRLZEMI-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 12475) is 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2=C1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is HMMBJOWWRLZEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 12475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).