methyl 4,4-difluoro-2-methylidene-5-oxohexanoate

C8H10F2O3 — CID 158120475

IUPACmethyl 4,4-difluoro-2-methylidene-5-oxohexanoate
SMILESC=C(CC(F)(F)C(C)=O)C(=O)OC
InChIInChI=1S/C8H10F2O3/c1-5(7(12)13-3)4-8(9,10)6(2)11/h1,4H2,2-3H3
InChIKeyFRNUQQITKYNSFB-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.33
Rot. Bonds4

About methyl 4,4-difluoro-2-methylidene-5-oxohexanoate

methyl 4,4-difluoro-2-methylidene-5-oxohexanoate (PubChem CID 158120475) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-methylidene-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-methylidene-5-oxohexanoate
PubChem CID158120475
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Namemethyl 4,4-difluoro-2-methylidene-5-oxohexanoate
SMILESC=C(CC(F)(F)C(C)=O)C(=O)OC
InChIInChI=1S/C8H10F2O3/c1-5(7(12)13-3)4-8(9,10)6(2)11/h1,4H2,2-3H3
InChIKeyFRNUQQITKYNSFB-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
CID 13173754
Methyl 2-methylidene-5-oxohexanoate
CID 12548522
2-Methylenehexanoic acid 2,2,3,3,3-pentafluoropropyl ester
CID 21735098
2-Methylene-5-oxo-hexanoic acid ethyl ester
CID 10442117
Hexafluorobutyl methyl acrylate
CID 177838524
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-methylidenehexanoate
CID 19744942
2,2,2-Trifluoroethyl 2-methylidenehexanoate
CID 21735073
2,2,3,4,4,4-Hexafluorobutyl 2-methylidenehexanoate
CID 21735101
2,2,3,3-Tetrafluoropropyl 2-methylidenehexanoate
CID 21735106
2,2,3,3,4,4,5,5-Octafluoropentyl 2-methylidenehexanoate
CID 21735110
Ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
CID 53639078
Trifluoromethyl 2-methylidenehexanoate
CID 87213429

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-methylidene-5-oxohexanoate?
The IUPAC name of methyl 4,4-difluoro-2-methylidene-5-oxohexanoate (CID 158120475) is methyl 4,4-difluoro-2-methylidene-5-oxohexanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-methylidene-5-oxohexanoate?
The canonical SMILES for methyl 4,4-difluoro-2-methylidene-5-oxohexanoate is C=C(CC(F)(F)C(C)=O)C(=O)OC.
What is the InChIKey of methyl 4,4-difluoro-2-methylidene-5-oxohexanoate?
The InChIKey is FRNUQQITKYNSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c1-5(7(12)13-3)4-8(9,10)6(2)11/h1,4H2,2-3H3.
What are the key properties of methyl 4,4-difluoro-2-methylidene-5-oxohexanoate?
methyl 4,4-difluoro-2-methylidene-5-oxohexanoate has a molecular weight of 192.16 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-methylidene-5-oxohexanoate is sourced from PubChem (CID 158120475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).