dimethyl 2-(difluoromethylidene)propanedioate

C6H6F2O4 — CID 23264341

IUPACdimethyl 2-(difluoromethylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(F)F
InChIInChI=1S/C6H6F2O4/c1-11-5(9)3(4(7)8)6(10)12-2/h1-2H3
InChIKeyJCWPFMIKQIBDKC-UHFFFAOYSA-N
MW180.11 g/mol
LogP0.48
Rot. Bonds2

About dimethyl 2-(difluoromethylidene)propanedioate

dimethyl 2-(difluoromethylidene)propanedioate (PubChem CID 23264341) has the molecular formula C6H6F2O4 and a molecular weight of 180.11 g/mol. Its IUPAC name is dimethyl 2-(difluoromethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(difluoromethylidene)propanedioate
PubChem CID23264341
Molecular FormulaC6H6F2O4
Molecular Weight180.11 g/mol
Exact Mass180.02
IUPAC Namedimethyl 2-(difluoromethylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(F)F
InChIInChI=1S/C6H6F2O4/c1-11-5(9)3(4(7)8)6(10)12-2/h1-2H3
InChIKeyJCWPFMIKQIBDKC-UHFFFAOYSA-N
XLogP0.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(difluoromethylidene)propanedioate?
The IUPAC name of dimethyl 2-(difluoromethylidene)propanedioate (CID 23264341) is dimethyl 2-(difluoromethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(difluoromethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(difluoromethylidene)propanedioate is COC(=O)C(C(=O)OC)=C(F)F.
What is the InChIKey of dimethyl 2-(difluoromethylidene)propanedioate?
The InChIKey is JCWPFMIKQIBDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O4/c1-11-5(9)3(4(7)8)6(10)12-2/h1-2H3.
What are the key properties of dimethyl 2-(difluoromethylidene)propanedioate?
dimethyl 2-(difluoromethylidene)propanedioate has a molecular weight of 180.11 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(difluoromethylidene)propanedioate is sourced from PubChem (CID 23264341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).