(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate

C8H13ClO4 — CID 59638200

IUPAC(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate
SMILESCC1(OC(=O)CCCl)COCCO1
InChIInChI=1S/C8H13ClO4/c1-8(6-11-4-5-12-8)13-7(10)2-3-9/h2-6H2,1H3
InChIKeyQVBZDOYSOPYOES-UHFFFAOYSA-N
MW208.64 g/mol
LogP0.92
Rot. Bonds3

About (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate

(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate (PubChem CID 59638200) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate.

Molecular Properties

Compound Name(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate
PubChem CID59638200
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate
SMILESCC1(OC(=O)CCCl)COCCO1
InChIInChI=1S/C8H13ClO4/c1-8(6-11-4-5-12-8)13-7(10)2-3-9/h2-6H2,1H3
InChIKeyQVBZDOYSOPYOES-UHFFFAOYSA-N
XLogP0.92
TPSA44.76 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 ≤ 50.92
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-methyl-1,4-dioxan-2-yl) 3-chloropropanoate?
The IUPAC name of (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate (CID 59638200) is (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate.
What is the SMILES notation for (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate?
The canonical SMILES for (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate is CC1(OC(=O)CCCl)COCCO1.
What is the InChIKey of (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate?
The InChIKey is QVBZDOYSOPYOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-8(6-11-4-5-12-8)13-7(10)2-3-9/h2-6H2,1H3.
What are the key properties of (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate?
(2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate has a molecular weight of 208.64 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-dioxan-2-yl) 3-chloropropanoate is sourced from PubChem (CID 59638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).