[2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate

C7H11ClO4 — CID 57426437

IUPAC[2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1(CCl)OCCO1
InChIInChI=1S/C7H11ClO4/c1-6(9)10-5-7(4-8)11-2-3-12-7/h2-5H2,1H3
InChIKeyRSBFEASLUBYMHL-UHFFFAOYSA-N
MW194.61 g/mol
LogP0.53
Rot. Bonds3

About [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate

[2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate (PubChem CID 57426437) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate
PubChem CID57426437
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name[2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1(CCl)OCCO1
InChIInChI=1S/C7H11ClO4/c1-6(9)10-5-7(4-8)11-2-3-12-7/h2-5H2,1H3
InChIKeyRSBFEASLUBYMHL-UHFFFAOYSA-N
XLogP0.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 50.53
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 [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate?
The IUPAC name of [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate (CID 57426437) is [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate.
What is the SMILES notation for [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate?
The canonical SMILES for [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate is CC(=O)OCC1(CCl)OCCO1.
What is the InChIKey of [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate?
The InChIKey is RSBFEASLUBYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-6(9)10-5-7(4-8)11-2-3-12-7/h2-5H2,1H3.
What are the key properties of [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate?
[2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate has a molecular weight of 194.61 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-1,3-dioxolan-2-yl]methyl acetate is sourced from PubChem (CID 57426437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).