4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one

C8H12O3 — CID 85348668

IUPAC4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one
SMILESCC1(C)OCC2CC(=O)C1O2
InChIInChI=1S/C8H12O3/c1-8(2)7-6(9)3-5(11-7)4-10-8/h5,7H,3-4H2,1-2H3
InChIKeyZBIRRMZMTMAURX-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.52
Rot. Bonds

About 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one

4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one (PubChem CID 85348668) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one
PubChem CID85348668
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one
SMILESCC1(C)OCC2CC(=O)C1O2
InChIInChI=1S/C8H12O3/c1-8(2)7-6(9)3-5(11-7)4-10-8/h5,7H,3-4H2,1-2H3
InChIKeyZBIRRMZMTMAURX-UHFFFAOYSA-N
XLogP0.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one?
The IUPAC name of 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one (CID 85348668) is 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one?
The canonical SMILES for 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one is CC1(C)OCC2CC(=O)C1O2.
What is the InChIKey of 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one?
The InChIKey is ZBIRRMZMTMAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)7-6(9)3-5(11-7)4-10-8/h5,7H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one?
4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one has a molecular weight of 156.18 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 85348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).