diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate

C12H18F2O6 — CID 103150185

IUPACdiethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate
SMILESCCOC(=O)C(C(=O)CCOCC(F)F)C(=O)OCC
InChIInChI=1S/C12H18F2O6/c1-3-19-11(16)10(12(17)20-4-2)8(15)5-6-18-7-9(13)14/h9-10H,3-7H2,1-2H3
InChIKeyKDTTUESPRSJOSL-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.97
Rot. Bonds10

About diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate

diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate (PubChem CID 103150185) has the molecular formula C12H18F2O6 and a molecular weight of 296.27 g/mol. Its IUPAC name is diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate
PubChem CID103150185
Molecular FormulaC12H18F2O6
Molecular Weight296.27 g/mol
Exact Mass296.11
IUPAC Namediethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate
SMILESCCOC(=O)C(C(=O)CCOCC(F)F)C(=O)OCC
InChIInChI=1S/C12H18F2O6/c1-3-19-11(16)10(12(17)20-4-2)8(15)5-6-18-7-9(13)14/h9-10H,3-7H2,1-2H3
InChIKeyKDTTUESPRSJOSL-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethoxy)-4-methylpentan-3-one
CID 103147305
diethyl 2-butanoylpropanedioate
CID 13467795
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
diethyl 2-hexanoylpropanedioate
CID 11065103
ethyl 2-(2,2-difluoroethoxy)acetate
CID 82005115
ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
CID 103209827
1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one
CID 103147041
3-(2,2-difluoroethoxy)propanoyl chloride
CID 103208649
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
3-(2,2-difluoroethoxy)-N'-propylpropanimidamide
CID 103150890
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 103208416

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate?
The IUPAC name of diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate (CID 103150185) is diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate is CCOC(=O)C(C(=O)CCOCC(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate?
The InChIKey is KDTTUESPRSJOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O6/c1-3-19-11(16)10(12(17)20-4-2)8(15)5-6-18-7-9(13)14/h9-10H,3-7H2,1-2H3.
What are the key properties of diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate?
diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate has a molecular weight of 296.27 g/mol, XLogP of 0.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate is sourced from PubChem (CID 103150185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).