2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one

C10H14O4 — CID 10726613

IUPAC2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one
SMILESCCC(=O)C1=C(C)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-5-7(11)8-6(2)13-10(3,4)14-9(8)12/h5H2,1-4H3
InChIKeyBDRXGJDHSVMGLM-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.55
Rot. Bonds2

About 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one

2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one (PubChem CID 10726613) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one
PubChem CID10726613
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one
SMILESCCC(=O)C1=C(C)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-5-7(11)8-6(2)13-10(3,4)14-9(8)12/h5H2,1-4H3
InChIKeyBDRXGJDHSVMGLM-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2,6-trimethyl-5-propanoyl-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 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one?
The IUPAC name of 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one (CID 10726613) is 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one is CCC(=O)C1=C(C)OC(C)(C)OC1=O.
What is the InChIKey of 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one?
The InChIKey is BDRXGJDHSVMGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-7(11)8-6(2)13-10(3,4)14-9(8)12/h5H2,1-4H3.
What are the key properties of 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one?
2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-propanoyl-1,3-dioxin-4-one is sourced from PubChem (CID 10726613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).