1,4-dioxan-2-yl 2-chloroacetate

C6H9ClO4 — CID 59637958

IUPAC1,4-dioxan-2-yl 2-chloroacetate
SMILESO=C(CCl)OC1COCCO1
InChIInChI=1S/C6H9ClO4/c7-3-5(8)11-6-4-9-1-2-10-6/h6H,1-4H2
InChIKeyUJEFHYDGSABSLK-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.14
Rot. Bonds2

About 1,4-dioxan-2-yl 2-chloroacetate

1,4-dioxan-2-yl 2-chloroacetate (PubChem CID 59637958) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is 1,4-dioxan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1,4-dioxan-2-yl 2-chloroacetate
PubChem CID59637958
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Name1,4-dioxan-2-yl 2-chloroacetate
SMILESO=C(CCl)OC1COCCO1
InChIInChI=1S/C6H9ClO4/c7-3-5(8)11-6-4-9-1-2-10-6/h6H,1-4H2
InChIKeyUJEFHYDGSABSLK-UHFFFAOYSA-N
XLogP0.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.14
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 1,4-dioxan-2-yl 2-chloroacetate?
The IUPAC name of 1,4-dioxan-2-yl 2-chloroacetate (CID 59637958) is 1,4-dioxan-2-yl 2-chloroacetate.
What is the SMILES notation for 1,4-dioxan-2-yl 2-chloroacetate?
The canonical SMILES for 1,4-dioxan-2-yl 2-chloroacetate is O=C(CCl)OC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl 2-chloroacetate?
The InChIKey is UJEFHYDGSABSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4/c7-3-5(8)11-6-4-9-1-2-10-6/h6H,1-4H2.
What are the key properties of 1,4-dioxan-2-yl 2-chloroacetate?
1,4-dioxan-2-yl 2-chloroacetate has a molecular weight of 180.59 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl 2-chloroacetate is sourced from PubChem (CID 59637958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).