3-O-(2-chloropropyl) 1-O-ethyl propanedioate

C8H13ClO4 — CID 91705307

IUPAC3-O-(2-chloropropyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C8H13ClO4/c1-3-12-7(10)4-8(11)13-5-6(2)9/h6H,3-5H2,1-2H3
InChIKeyLNNJMHLJYAMEAG-UHFFFAOYSA-N
MW208.64 g/mol
LogP1.11
Rot. Bonds5

About 3-O-(2-chloropropyl) 1-O-ethyl propanedioate

3-O-(2-chloropropyl) 1-O-ethyl propanedioate (PubChem CID 91705307) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is 3-O-(2-chloropropyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(2-chloropropyl) 1-O-ethyl propanedioate
PubChem CID91705307
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name3-O-(2-chloropropyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C8H13ClO4/c1-3-12-7(10)4-8(11)13-5-6(2)9/h6H,3-5H2,1-2H3
InChIKeyLNNJMHLJYAMEAG-UHFFFAOYSA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-chloropropyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(2-chloropropyl) 1-O-ethyl propanedioate (CID 91705307) is 3-O-(2-chloropropyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(2-chloropropyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(2-chloropropyl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCC(C)Cl.
What is the InChIKey of 3-O-(2-chloropropyl) 1-O-ethyl propanedioate?
The InChIKey is LNNJMHLJYAMEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-3-12-7(10)4-8(11)13-5-6(2)9/h6H,3-5H2,1-2H3.
What are the key properties of 3-O-(2-chloropropyl) 1-O-ethyl propanedioate?
3-O-(2-chloropropyl) 1-O-ethyl propanedioate has a molecular weight of 208.64 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-chloropropyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 91705307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).