bis(dichloromethyl) propanedioate

C5H4Cl4O4 — CID 174898898

IUPACbis(dichloromethyl) propanedioate
SMILESO=C(CC(=O)OC(Cl)Cl)OC(Cl)Cl
InChIInChI=1S/C5H4Cl4O4/c6-4(7)12-2(10)1-3(11)13-5(8)9/h4-5H,1H2
InChIKeyQDKZCGLAUSSQQZ-UHFFFAOYSA-N
MW269.89 g/mol
LogP1.99
Rot. Bonds4

About bis(dichloromethyl) propanedioate

bis(dichloromethyl) propanedioate (PubChem CID 174898898) has the molecular formula C5H4Cl4O4 and a molecular weight of 269.89 g/mol. Its IUPAC name is bis(dichloromethyl) propanedioate.

Molecular Properties

Compound Namebis(dichloromethyl) propanedioate
PubChem CID174898898
Molecular FormulaC5H4Cl4O4
Molecular Weight269.89 g/mol
Exact Mass267.89
IUPAC Namebis(dichloromethyl) propanedioate
SMILESO=C(CC(=O)OC(Cl)Cl)OC(Cl)Cl
InChIInChI=1S/C5H4Cl4O4/c6-4(7)12-2(10)1-3(11)13-5(8)9/h4-5H,1H2
InChIKeyQDKZCGLAUSSQQZ-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.89
LogP ≤ 51.99
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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Related Compounds

bis(dichloromethyl) 3-hydroxypentanedioate
CID 87949758
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 175225755
dichloromethyl 5-hydroxyhexanoate
CID 57271090
dicarbonochloridoyl propanedioate
CID 175494623
dichloromethyl 3-phenylpropanoate
CID 174396202
2-(dichloromethoxy)-2-oxoacetic acid
CID 139843444
1-silylethyl 3-oxobutanoate
CID 175146910
1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
CID 153495742
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
3-(dihydroxymethoxy)-3-oxopropanoic acid
CID 87524206
methyl 3,3-dichloropropanoate
CID 522760

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethyl) propanedioate?
The IUPAC name of bis(dichloromethyl) propanedioate (CID 174898898) is bis(dichloromethyl) propanedioate.
What is the SMILES notation for bis(dichloromethyl) propanedioate?
The canonical SMILES for bis(dichloromethyl) propanedioate is O=C(CC(=O)OC(Cl)Cl)OC(Cl)Cl.
What is the InChIKey of bis(dichloromethyl) propanedioate?
The InChIKey is QDKZCGLAUSSQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl4O4/c6-4(7)12-2(10)1-3(11)13-5(8)9/h4-5H,1H2.
What are the key properties of bis(dichloromethyl) propanedioate?
bis(dichloromethyl) propanedioate has a molecular weight of 269.89 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethyl) propanedioate is sourced from PubChem (CID 174898898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).