2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one

C10H14O4 — CID 14638423

IUPAC2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one
SMILESCC(=O)CCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O4/c1-7(11)4-5-8-6-9(12)14-10(2,3)13-8/h6H,4-5H2,1-3H3
InChIKeyQQTCOYVGHQUSDZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.55
Rot. Bonds3

About 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one (PubChem CID 14638423) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one
PubChem CID14638423
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one
SMILESCC(=O)CCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O4/c1-7(11)4-5-8-6-9(12)14-10(2,3)13-8/h6H,4-5H2,1-3H3
InChIKeyQQTCOYVGHQUSDZ-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-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 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one (CID 14638423) is 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one is CC(=O)CCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one?
The InChIKey is QQTCOYVGHQUSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)4-5-8-6-9(12)14-10(2,3)13-8/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-oxobutyl)-1,3-dioxin-4-one is sourced from PubChem (CID 14638423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).