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

C9H15ClO4 — CID 91703864

IUPAC3-O-(2-chloropropyl) 1-O-propyl propanedioate
SMILESCCCOC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C9H15ClO4/c1-3-4-13-8(11)5-9(12)14-6-7(2)10/h7H,3-6H2,1-2H3
InChIKeyIQLRLUZXLPNYMG-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.50
Rot. Bonds6

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

3-O-(2-chloropropyl) 1-O-propyl propanedioate (PubChem CID 91703864) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-O-(2-chloropropyl) 1-O-propyl propanedioate.

Molecular Properties

Compound Name3-O-(2-chloropropyl) 1-O-propyl propanedioate
PubChem CID91703864
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name3-O-(2-chloropropyl) 1-O-propyl propanedioate
SMILESCCCOC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C9H15ClO4/c1-3-4-13-8(11)5-9(12)14-6-7(2)10/h7H,3-6H2,1-2H3
InChIKeyIQLRLUZXLPNYMG-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.50
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-propyl propanedioate?
The IUPAC name of 3-O-(2-chloropropyl) 1-O-propyl propanedioate (CID 91703864) is 3-O-(2-chloropropyl) 1-O-propyl propanedioate.
What is the SMILES notation for 3-O-(2-chloropropyl) 1-O-propyl propanedioate?
The canonical SMILES for 3-O-(2-chloropropyl) 1-O-propyl propanedioate is CCCOC(=O)CC(=O)OCC(C)Cl.
What is the InChIKey of 3-O-(2-chloropropyl) 1-O-propyl propanedioate?
The InChIKey is IQLRLUZXLPNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-3-4-13-8(11)5-9(12)14-6-7(2)10/h7H,3-6H2,1-2H3.
What are the key properties of 3-O-(2-chloropropyl) 1-O-propyl propanedioate?
3-O-(2-chloropropyl) 1-O-propyl propanedioate has a molecular weight of 222.67 g/mol, XLogP of 1.50, 6 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-propyl propanedioate is sourced from PubChem (CID 91703864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).