bis(2-chloropropyl) propanedioate

C9H14Cl2O4 — CID 91723928

IUPACbis(2-chloropropyl) propanedioate
SMILESCC(Cl)COC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C9H14Cl2O4/c1-6(10)4-14-8(12)3-9(13)15-5-7(2)11/h6-7H,3-5H2,1-2H3
InChIKeyHOHKYAJHKKSVSS-UHFFFAOYSA-N
MW257.11 g/mol
LogP1.72
Rot. Bonds6

About bis(2-chloropropyl) propanedioate

bis(2-chloropropyl) propanedioate (PubChem CID 91723928) has the molecular formula C9H14Cl2O4 and a molecular weight of 257.11 g/mol. Its IUPAC name is bis(2-chloropropyl) propanedioate.

Molecular Properties

Compound Namebis(2-chloropropyl) propanedioate
PubChem CID91723928
Molecular FormulaC9H14Cl2O4
Molecular Weight257.11 g/mol
Exact Mass256.03
IUPAC Namebis(2-chloropropyl) propanedioate
SMILESCC(Cl)COC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C9H14Cl2O4/c1-6(10)4-14-8(12)3-9(13)15-5-7(2)11/h6-7H,3-5H2,1-2H3
InChIKeyHOHKYAJHKKSVSS-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 51.72
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 bis(2-chloropropyl) propanedioate?
The IUPAC name of bis(2-chloropropyl) propanedioate (CID 91723928) is bis(2-chloropropyl) propanedioate.
What is the SMILES notation for bis(2-chloropropyl) propanedioate?
The canonical SMILES for bis(2-chloropropyl) propanedioate is CC(Cl)COC(=O)CC(=O)OCC(C)Cl.
What is the InChIKey of bis(2-chloropropyl) propanedioate?
The InChIKey is HOHKYAJHKKSVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O4/c1-6(10)4-14-8(12)3-9(13)15-5-7(2)11/h6-7H,3-5H2,1-2H3.
What are the key properties of bis(2-chloropropyl) propanedioate?
bis(2-chloropropyl) propanedioate has a molecular weight of 257.11 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloropropyl) propanedioate is sourced from PubChem (CID 91723928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).