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

C8H13ClO4 — CID 153341678

IUPAC4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane
SMILESCC.Cc1oc(=O)oc1COCCl
InChIInChI=1S/C6H7ClO4.C2H6/c1-4-5(2-9-3-7)11-6(8)10-4;1-2/h2-3H2,1H3;1-2H3
InChIKeyLTZGHKMCRZAFOI-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.28
Rot. Bonds3

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

4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane (PubChem CID 153341678) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane.

Molecular Properties

Compound Name4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane
PubChem CID153341678
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane
SMILESCC.Cc1oc(=O)oc1COCCl
InChIInChI=1S/C6H7ClO4.C2H6/c1-4-5(2-9-3-7)11-6(8)10-4;1-2/h2-3H2,1H3;1-2H3
InChIKeyLTZGHKMCRZAFOI-UHFFFAOYSA-N
XLogP2.28
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.28
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;ethane?
The IUPAC name of 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane (CID 153341678) is 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane.
What is the SMILES notation for 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane?
The canonical SMILES for 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane is CC.Cc1oc(=O)oc1COCCl.
What is the InChIKey of 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane?
The InChIKey is LTZGHKMCRZAFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO4.C2H6/c1-4-5(2-9-3-7)11-6(8)10-4;1-2/h2-3H2,1H3;1-2H3.
What are the key properties of 4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane?
4-(chloromethoxymethyl)-5-methyl-1,3-dioxol-2-one;ethane has a molecular weight of 208.64 g/mol, XLogP of 2.28, 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;ethane is sourced from PubChem (CID 153341678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).