6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione

C10H12O3 — CID 905888

IUPAC6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)OCC2=O
InChIInChI=1S/C10H12O3/c1-10(2)3-6(11)9-7(12)5-13-8(9)4-10/h3-5H2,1-2H3
InChIKeyRXKNYEMNXONBEG-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds

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

6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione (PubChem CID 905888) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione
PubChem CID905888
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)OCC2=O
InChIInChI=1S/C10H12O3/c1-10(2)3-6(11)9-7(12)5-13-8(9)4-10/h3-5H2,1-2H3
InChIKeyRXKNYEMNXONBEG-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione (CID 905888) is 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione is CC1(C)CC(=O)C2=C(C1)OCC2=O.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione?
The InChIKey is RXKNYEMNXONBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-10(2)3-6(11)9-7(12)5-13-8(9)4-10/h3-5H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione?
6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-1-benzofuran-3,4-dione is sourced from PubChem (CID 905888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).