2,2-dimethyl-1,3-dioxin-4-one

C6H8O3 — CID 13157035

IUPAC2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC=CC(=O)O1
InChIInChI=1S/C6H8O3/c1-6(2)8-4-3-5(7)9-6/h3-4H,1-2H3
InChIKeyUVISGHACCLJRBS-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.81
Rot. Bonds

About 2,2-dimethyl-1,3-dioxin-4-one

2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 13157035) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxin-4-one
PubChem CID13157035
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC=CC(=O)O1
InChIInChI=1S/C6H8O3/c1-6(2)8-4-3-5(7)9-6/h3-4H,1-2H3
InChIKeyUVISGHACCLJRBS-UHFFFAOYSA-N
XLogP0.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-1,3-dioxin-4-one (CID 13157035) is 2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC=CC(=O)O1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is UVISGHACCLJRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-6(2)8-4-3-5(7)9-6/h3-4H,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxin-4-one?
2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 128.13 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 13157035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).