6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one

C14H22O4 — CID 11834637

IUPAC6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one
SMILESCC1OC(=O)C(C(=O)C(C)(C)C)=C(C(C)(C)C)O1
InChIInChI=1S/C14H22O4/c1-8-17-11(14(5,6)7)9(12(16)18-8)10(15)13(2,3)4/h8H,1-7H3
InChIKeyYGHSAYIGIPJDAX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.82
Rot. Bonds1

About 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one

6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one (PubChem CID 11834637) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one
PubChem CID11834637
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one
SMILESCC1OC(=O)C(C(=O)C(C)(C)C)=C(C(C)(C)C)O1
InChIInChI=1S/C14H22O4/c1-8-17-11(14(5,6)7)9(12(16)18-8)10(15)13(2,3)4/h8H,1-7H3
InChIKeyYGHSAYIGIPJDAX-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-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 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one?
The IUPAC name of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one (CID 11834637) is 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one?
The canonical SMILES for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one is CC1OC(=O)C(C(=O)C(C)(C)C)=C(C(C)(C)C)O1.
What is the InChIKey of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one?
The InChIKey is YGHSAYIGIPJDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8-17-11(14(5,6)7)9(12(16)18-8)10(15)13(2,3)4/h8H,1-7H3.
What are the key properties of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one?
6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one has a molecular weight of 254.33 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one is sourced from PubChem (CID 11834637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).