4-chloro-4-methyl-1,3-dioxan-2-one

C5H7ClO3 — CID 154202045

IUPAC4-chloro-4-methyl-1,3-dioxan-2-one
SMILESCC1(Cl)CCOC(=O)O1
InChIInChI=1S/C5H7ClO3/c1-5(6)2-3-8-4(7)9-5/h2-3H2,1H3
InChIKeyJBUMMBUYLMAUNY-UHFFFAOYSA-N
MW150.56 g/mol
LogP1.50
Rot. Bonds

About 4-chloro-4-methyl-1,3-dioxan-2-one

4-chloro-4-methyl-1,3-dioxan-2-one (PubChem CID 154202045) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 4-chloro-4-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-chloro-4-methyl-1,3-dioxan-2-one
PubChem CID154202045
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name4-chloro-4-methyl-1,3-dioxan-2-one
SMILESCC1(Cl)CCOC(=O)O1
InChIInChI=1S/C5H7ClO3/c1-5(6)2-3-8-4(7)9-5/h2-3H2,1H3
InChIKeyJBUMMBUYLMAUNY-UHFFFAOYSA-N
XLogP1.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-methyl-1,3-dioxan-2-one?
The IUPAC name of 4-chloro-4-methyl-1,3-dioxan-2-one (CID 154202045) is 4-chloro-4-methyl-1,3-dioxan-2-one.
What is the SMILES notation for 4-chloro-4-methyl-1,3-dioxan-2-one?
The canonical SMILES for 4-chloro-4-methyl-1,3-dioxan-2-one is CC1(Cl)CCOC(=O)O1.
What is the InChIKey of 4-chloro-4-methyl-1,3-dioxan-2-one?
The InChIKey is JBUMMBUYLMAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-5(6)2-3-8-4(7)9-5/h2-3H2,1H3.
What are the key properties of 4-chloro-4-methyl-1,3-dioxan-2-one?
4-chloro-4-methyl-1,3-dioxan-2-one has a molecular weight of 150.56 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 154202045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).