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

C10H12O3 — CID 564766

IUPAC4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1CCC(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C10H12O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h5-6H,3-4H2,1-2H3
InChIKeyTULCGGOTLRFFGN-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.43
Rot. Bonds

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

4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 564766) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID564766
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1CCC(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C10H12O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h5-6H,3-4H2,1-2H3
InChIKeyTULCGGOTLRFFGN-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 564766) is 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is CC1CCC(C)C2=C1C(=O)OC2=O.
What is the InChIKey of 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is TULCGGOTLRFFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 564766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).