dibutyl 2-chloropropanedioate

C11H19ClO4 — CID 54223555

IUPACdibutyl 2-chloropropanedioate
SMILESCCCCOC(=O)C(Cl)C(=O)OCCCC
InChIInChI=1S/C11H19ClO4/c1-3-5-7-15-10(13)9(12)11(14)16-8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyQEHCXEQKVOMARZ-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.28
Rot. Bonds8

About dibutyl 2-chloropropanedioate

dibutyl 2-chloropropanedioate (PubChem CID 54223555) has the molecular formula C11H19ClO4 and a molecular weight of 250.72 g/mol. Its IUPAC name is dibutyl 2-chloropropanedioate.

Molecular Properties

Compound Namedibutyl 2-chloropropanedioate
PubChem CID54223555
Molecular FormulaC11H19ClO4
Molecular Weight250.72 g/mol
Exact Mass250.10
IUPAC Namedibutyl 2-chloropropanedioate
SMILESCCCCOC(=O)C(Cl)C(=O)OCCCC
InChIInChI=1S/C11H19ClO4/c1-3-5-7-15-10(13)9(12)11(14)16-8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyQEHCXEQKVOMARZ-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl chloromalonate
CID 84182
Diisopropyl chloromalonate
CID 7019536
Butane-1,3-diyl bis(2-chloropropanoate)
CID 221398
Malonic acid, butyl 2,2-dichloroethyl ester
CID 91692830
Malonic acid, 2-chloropropyl propyl ester
CID 91703864
Malonic acid, 2-chloropropyl hexyl ester
CID 91703922
Malonic acid, 2-chloropropyl ethyl ester
CID 91705307
Malonic acid, 2,2-dichloroethyl ethyl ester
CID 91705309
Malonic acid, di(2-chloropropyl) ester
CID 91723928
Malonic acid, 2,2-dichloroethyl propyl ester
CID 91728144
Di-tert-butyl chloromalonate
CID 642309
3-O-(2-chloroethyl) 1-O-methyl propanedioate
CID 11126873

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-chloropropanedioate?
The IUPAC name of dibutyl 2-chloropropanedioate (CID 54223555) is dibutyl 2-chloropropanedioate.
What is the SMILES notation for dibutyl 2-chloropropanedioate?
The canonical SMILES for dibutyl 2-chloropropanedioate is CCCCOC(=O)C(Cl)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-chloropropanedioate?
The InChIKey is QEHCXEQKVOMARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO4/c1-3-5-7-15-10(13)9(12)11(14)16-8-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of dibutyl 2-chloropropanedioate?
dibutyl 2-chloropropanedioate has a molecular weight of 250.72 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-chloropropanedioate is sourced from PubChem (CID 54223555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).