[4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate

C15H23ClO7 — CID 54147487

IUPAC[4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
SMILESCC(CC(C)(C)OC(=O)C1(CC(C)(C)C)OO1)OC(=O)C(=O)Cl
InChIInChI=1S/C15H23ClO7/c1-9(20-11(18)10(16)17)7-14(5,6)21-12(19)15(22-23-15)8-13(2,3)4/h9H,7-8H2,1-6H3
InChIKeyOFKNNGQYZPWXRW-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.49
Rot. Bonds7

About [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate

[4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate (PubChem CID 54147487) has the molecular formula C15H23ClO7 and a molecular weight of 350.80 g/mol. Its IUPAC name is [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate.

Molecular Properties

Compound Name[4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
PubChem CID54147487
Molecular FormulaC15H23ClO7
Molecular Weight350.80 g/mol
Exact Mass350.11
IUPAC Name[4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate
SMILESCC(CC(C)(C)OC(=O)C1(CC(C)(C)C)OO1)OC(=O)C(=O)Cl
InChIInChI=1S/C15H23ClO7/c1-9(20-11(18)10(16)17)7-14(5,6)21-12(19)15(22-23-15)8-13(2,3)4/h9H,7-8H2,1-6H3
InChIKeyOFKNNGQYZPWXRW-UHFFFAOYSA-N
XLogP2.49
TPSA94.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate 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 [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
The IUPAC name of [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate (CID 54147487) is [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate.
What is the SMILES notation for [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
The canonical SMILES for [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate is CC(CC(C)(C)OC(=O)C1(CC(C)(C)C)OO1)OC(=O)C(=O)Cl.
What is the InChIKey of [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
The InChIKey is OFKNNGQYZPWXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO7/c1-9(20-11(18)10(16)17)7-14(5,6)21-12(19)15(22-23-15)8-13(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate?
[4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-2-oxoacetyl)oxy-2-methylpentan-2-yl] 3-(2,2-dimethylpropyl)dioxirane-3-carboxylate is sourced from PubChem (CID 54147487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).