4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one

C10H14O3 — CID 119088951

IUPAC4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one
SMILESCC1C(=O)C(C)(C)CC2=C1OCO2
InChIInChI=1S/C10H14O3/c1-6-8-7(12-5-13-8)4-10(2,3)9(6)11/h6H,4-5H2,1-3H3
InChIKeyLIYAHYXQYKUADU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.84
Rot. Bonds

About 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one

4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 119088951) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one
PubChem CID119088951
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one
SMILESCC1C(=O)C(C)(C)CC2=C1OCO2
InChIInChI=1S/C10H14O3/c1-6-8-7(12-5-13-8)4-10(2,3)9(6)11/h6H,4-5H2,1-3H3
InChIKeyLIYAHYXQYKUADU-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-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 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one (CID 119088951) is 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one is CC1C(=O)C(C)(C)CC2=C1OCO2.
What is the InChIKey of 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is LIYAHYXQYKUADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-8-7(12-5-13-8)4-10(2,3)9(6)11/h6H,4-5H2,1-3H3.
What are the key properties of 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one?
4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 119088951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).