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

C11H16O2 — CID 15618904

IUPAC3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1COC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H16O2/c1-7-6-13-9-5-11(2,3)4-8(12)10(7)9/h7H,4-6H2,1-3H3
InChIKeyJDDGUVBFNAEESZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds

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

3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 15618904) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID15618904
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1COC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H16O2/c1-7-6-13-9-5-11(2,3)4-8(12)10(7)9/h7H,4-6H2,1-3H3
InChIKeyJDDGUVBFNAEESZ-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,6,6-trimethyl-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 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 15618904) is 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1COC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is JDDGUVBFNAEESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-6-13-9-5-11(2,3)4-8(12)10(7)9/h7H,4-6H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 15618904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).