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

C10H14O2 — CID 15618901

IUPAC6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OCC2
InChIInChI=1S/C10H14O2/c1-10(2)5-8(11)7-3-4-12-9(7)6-10/h3-6H2,1-2H3
InChIKeyAETSREGIVUNLLI-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

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

6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 15618901) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID15618901
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OCC2
InChIInChI=1S/C10H14O2/c1-10(2)5-8(11)7-3-4-12-9(7)6-10/h3-6H2,1-2H3
InChIKeyAETSREGIVUNLLI-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one 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 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 15618901) is 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OCC2.
What is the InChIKey of 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is AETSREGIVUNLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)5-8(11)7-3-4-12-9(7)6-10/h3-6H2,1-2H3.
What are the key properties of 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 15618901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).