4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one

C6H7ClO4 — CID 139477589

IUPAC4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COCCl
InChIInChI=1S/C6H7ClO4/c1-4-5(2-9-3-7)11-6(8)10-4/h2-3H2,1H3
InChIKeyXOWVKYSXWMCDEM-UHFFFAOYSA-N
MW178.57 g/mol
LogP1.25
Rot. Bonds3

About 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one

4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 139477589) has the molecular formula C6H7ClO4 and a molecular weight of 178.57 g/mol. Its IUPAC name is 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one
PubChem CID139477589
Molecular FormulaC6H7ClO4
Molecular Weight178.57 g/mol
Exact Mass178.00
IUPAC Name4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COCCl
InChIInChI=1S/C6H7ClO4/c1-4-5(2-9-3-7)11-6(8)10-4/h2-3H2,1H3
InChIKeyXOWVKYSXWMCDEM-UHFFFAOYSA-N
XLogP1.25
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one (CID 139477589) is 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one is Cc1oc(=O)oc1COCCl.
What is the InChIKey of 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is XOWVKYSXWMCDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO4/c1-4-5(2-9-3-7)11-6(8)10-4/h2-3H2,1H3.
What are the key properties of 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one?
4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 178.57 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 139477589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).