dimethyl 2-(1,1-difluoroethyl)but-2-enedioate

C8H10F2O4 — CID 123798903

IUPACdimethyl 2-(1,1-difluoroethyl)but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)C(C)(F)F
InChIInChI=1S/C8H10F2O4/c1-8(9,10)5(7(12)14-3)4-6(11)13-2/h4H,1-3H3
InChIKeyRRXYJZWLKYDRQL-UHFFFAOYSA-N
MW208.16 g/mol
LogP0.91
Rot. Bonds3

About dimethyl 2-(1,1-difluoroethyl)but-2-enedioate

dimethyl 2-(1,1-difluoroethyl)but-2-enedioate (PubChem CID 123798903) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is dimethyl 2-(1,1-difluoroethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(1,1-difluoroethyl)but-2-enedioate
PubChem CID123798903
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Namedimethyl 2-(1,1-difluoroethyl)but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)C(C)(F)F
InChIInChI=1S/C8H10F2O4/c1-8(9,10)5(7(12)14-3)4-6(11)13-2/h4H,1-3H3
InChIKeyRRXYJZWLKYDRQL-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.91
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

methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
dimethyl 2-chlorobut-2-enedioate
CID 29567
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983
trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate
CID 123748726
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
methyl (E)-3-amino-4-fluorobut-2-enoate
CID 19988854
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
dimethyl 2-trimethylsilylbut-2-enedioate
CID 74006532
dimethyl (Z)-2-silyloxysulfonylbut-2-enedioate
CID 174712598

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,1-difluoroethyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(1,1-difluoroethyl)but-2-enedioate (CID 123798903) is dimethyl 2-(1,1-difluoroethyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(1,1-difluoroethyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(1,1-difluoroethyl)but-2-enedioate is COC(=O)C=C(C(=O)OC)C(C)(F)F.
What is the InChIKey of dimethyl 2-(1,1-difluoroethyl)but-2-enedioate?
The InChIKey is RRXYJZWLKYDRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-8(9,10)5(7(12)14-3)4-6(11)13-2/h4H,1-3H3.
What are the key properties of dimethyl 2-(1,1-difluoroethyl)but-2-enedioate?
dimethyl 2-(1,1-difluoroethyl)but-2-enedioate has a molecular weight of 208.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,1-difluoroethyl)but-2-enedioate is sourced from PubChem (CID 123798903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).