dimethyl 2-fluoro-3-methylidenebutanedioate

C7H9FO4 — CID 90023364

IUPACdimethyl 2-fluoro-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(F)C(=O)OC
InChIInChI=1S/C7H9FO4/c1-4(6(9)11-2)5(8)7(10)12-3/h5H,1H2,2-3H3
InChIKeyKAPLMPQTNXCRRD-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.23
Rot. Bonds3

About dimethyl 2-fluoro-3-methylidenebutanedioate

dimethyl 2-fluoro-3-methylidenebutanedioate (PubChem CID 90023364) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is dimethyl 2-fluoro-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-3-methylidenebutanedioate
PubChem CID90023364
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Namedimethyl 2-fluoro-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(F)C(=O)OC
InChIInChI=1S/C7H9FO4/c1-4(6(9)11-2)5(8)7(10)12-3/h5H,1H2,2-3H3
InChIKeyKAPLMPQTNXCRRD-UHFFFAOYSA-N
XLogP0.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.23
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 3-methyl-2-methylidenebutanoate
CID 534902
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643
dimethyl 2-fluoro-4-methylidenepentanedioate
CID 78093129
dimethyl 2-cyclopentyl-3-methylidenebutanedioate
CID 118363596
methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
CID 87380140
methyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 57150975
methyl 3-(tert-butylamino)-2-methylidenebutanoate;2-methylprop-2-enamide
CID 174514180
dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate
CID 50915222
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
methyl 2-dimethylphosphoryl-2-fluoroacetate
CID 90854286
dimethyl 2-methylidene-3-(oxiran-2-ylmethyl)butanedioate
CID 88688907

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-3-methylidenebutanedioate?
The IUPAC name of dimethyl 2-fluoro-3-methylidenebutanedioate (CID 90023364) is dimethyl 2-fluoro-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl 2-fluoro-3-methylidenebutanedioate?
The canonical SMILES for dimethyl 2-fluoro-3-methylidenebutanedioate is C=C(C(=O)OC)C(F)C(=O)OC.
What is the InChIKey of dimethyl 2-fluoro-3-methylidenebutanedioate?
The InChIKey is KAPLMPQTNXCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO4/c1-4(6(9)11-2)5(8)7(10)12-3/h5H,1H2,2-3H3.
What are the key properties of dimethyl 2-fluoro-3-methylidenebutanedioate?
dimethyl 2-fluoro-3-methylidenebutanedioate has a molecular weight of 176.14 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-3-methylidenebutanedioate is sourced from PubChem (CID 90023364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).