2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one

C11H16O3 — CID 11008853

IUPAC2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1=C2OC(C)OC2CC(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-6-9-8(13-7(2)14-9)5-11(3,4)10(6)12/h7-8H,5H2,1-4H3
InChIKeyWLRQAQBEUMCHCZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds

About 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one

2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 11008853) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID11008853
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1=C2OC(C)OC2CC(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-6-9-8(13-7(2)14-9)5-11(3,4)10(6)12/h7-8H,5H2,1-4H3
InChIKeyWLRQAQBEUMCHCZ-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one (CID 11008853) is 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one is CC1=C2OC(C)OC2CC(C)(C)C1=O.
What is the InChIKey of 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is WLRQAQBEUMCHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-9-8(13-7(2)14-9)5-11(3,4)10(6)12/h7-8H,5H2,1-4H3.
What are the key properties of 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one has a molecular weight of 196.25 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 11008853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).