2-(difluoromethylidene)butanedioate

C5H2F2O4-2 — CID 154513700

IUPAC2-(difluoromethylidene)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])=C(F)F
InChIInChI=1S/C5H4F2O4/c6-4(7)2(5(10)11)1-3(8)9/h1H2,(H,8,9)(H,10,11)/p-2
InChIKeyLOIWKLXZRWYVIY-UHFFFAOYSA-L
MW164.06 g/mol
LogP-1.97
Rot. Bonds3

About 2-(difluoromethylidene)butanedioate

2-(difluoromethylidene)butanedioate (PubChem CID 154513700) has the molecular formula C5H2F2O4-2 and a molecular weight of 164.06 g/mol. Its IUPAC name is 2-(difluoromethylidene)butanedioate.

Molecular Properties

Compound Name2-(difluoromethylidene)butanedioate
PubChem CID154513700
Molecular FormulaC5H2F2O4-2
Molecular Weight164.06 g/mol
Exact Mass163.99
IUPAC Name2-(difluoromethylidene)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])=C(F)F
InChIInChI=1S/C5H4F2O4/c6-4(7)2(5(10)11)1-3(8)9/h1H2,(H,8,9)(H,10,11)/p-2
InChIKeyLOIWKLXZRWYVIY-UHFFFAOYSA-L
XLogP-1.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.06
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(praseodymium(3+));tris(propanedioate)
CID 159601608
bis(neodymium(3+));tris(propanedioate)
CID 159312291
hydron;propanedioate
CID 23511544
iron(2+);propanedioate
CID 14944028
azanium;iron(3+);bis(propanedioate)
CID 160868163
copper;propanedioate;hydrate
CID 155143676
potassium 3-chloro-3-oxopropanoate
CID 87888612
2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
butanedioate;propanedioate
CID 18423363
disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
CID 87832550
diazanium;2-methylidenebutanedioate;hydrate
CID 141442888
dipotassium bis(2-hydroxyacetate)
CID 140653272

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)butanedioate?
The IUPAC name of 2-(difluoromethylidene)butanedioate (CID 154513700) is 2-(difluoromethylidene)butanedioate.
What is the SMILES notation for 2-(difluoromethylidene)butanedioate?
The canonical SMILES for 2-(difluoromethylidene)butanedioate is O=C([O-])CC(C(=O)[O-])=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)butanedioate?
The InChIKey is LOIWKLXZRWYVIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H4F2O4/c6-4(7)2(5(10)11)1-3(8)9/h1H2,(H,8,9)(H,10,11)/p-2.
What are the key properties of 2-(difluoromethylidene)butanedioate?
2-(difluoromethylidene)butanedioate has a molecular weight of 164.06 g/mol, XLogP of -1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)butanedioate is sourced from PubChem (CID 154513700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).