diethyl 2-(2,2-dichloroacetyl)propanedioate

C9H12Cl2O5 — CID 170782101

IUPACdiethyl 2-(2,2-dichloroacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(Cl)Cl
InChIInChI=1S/C9H12Cl2O5/c1-3-15-8(13)5(6(12)7(10)11)9(14)16-4-2/h5,7H,3-4H2,1-2H3
InChIKeyWYRGYJGHGBDAOQ-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.10
Rot. Bonds6

About diethyl 2-(2,2-dichloroacetyl)propanedioate

diethyl 2-(2,2-dichloroacetyl)propanedioate (PubChem CID 170782101) has the molecular formula C9H12Cl2O5 and a molecular weight of 271.10 g/mol. Its IUPAC name is diethyl 2-(2,2-dichloroacetyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-dichloroacetyl)propanedioate
PubChem CID170782101
Molecular FormulaC9H12Cl2O5
Molecular Weight271.10 g/mol
Exact Mass270.01
IUPAC Namediethyl 2-(2,2-dichloroacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(Cl)Cl
InChIInChI=1S/C9H12Cl2O5/c1-3-15-8(13)5(6(12)7(10)11)9(14)16-4-2/h5,7H,3-4H2,1-2H3
InChIKeyWYRGYJGHGBDAOQ-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
diethyl 2-(2-ethoxypropanoyl)propanedioate
CID 64532812
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
diethyl 2-butanoylpropanedioate
CID 13467795
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
CID 6371360
chloroform;ethyl acetate
CID 173321498
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl 3,3-diamino-2,3-dichloropropanoate
CID 56975064

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-dichloroacetyl)propanedioate?
The IUPAC name of diethyl 2-(2,2-dichloroacetyl)propanedioate (CID 170782101) is diethyl 2-(2,2-dichloroacetyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,2-dichloroacetyl)propanedioate?
The canonical SMILES for diethyl 2-(2,2-dichloroacetyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C(Cl)Cl.
What is the InChIKey of diethyl 2-(2,2-dichloroacetyl)propanedioate?
The InChIKey is WYRGYJGHGBDAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O5/c1-3-15-8(13)5(6(12)7(10)11)9(14)16-4-2/h5,7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2,2-dichloroacetyl)propanedioate?
diethyl 2-(2,2-dichloroacetyl)propanedioate has a molecular weight of 271.10 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-dichloroacetyl)propanedioate is sourced from PubChem (CID 170782101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).