2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid

C8H6F6O4 — CID 23311505

IUPAC2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-2(4(15)16)3(5(17)18)7(11,6(9)10)8(12,13)14/h3,6H,1H2,(H,15,16)(H,17,18)
InChIKeyWXXIHLVBSHGUCG-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.86
Rot. Bonds5

About 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid

2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid (PubChem CID 23311505) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
PubChem CID23311505
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Name2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O4/c1-2(4(15)16)3(5(17)18)7(11,6(9)10)8(12,13)14/h3,6H,1H2,(H,15,16)(H,17,18)
InChIKeyWXXIHLVBSHGUCG-UHFFFAOYSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-3-(2,2,3,3-tetrafluoropropyl)butanedioic acid
CID 23311503
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
2-methylidene-3-(4,4,5,5,5-pentafluoropentyl)butanedioic acid
CID 87635300
2,2-bis(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid
CID 87383703
3,5,5,6,6,7,7,8,8,9,9,10,10,10-tetradecafluoro-2-methylidenedecanoic acid
CID 87659242
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid
CID 90039716
2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid
CID 88686333
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
CID 15312130
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-2-oxoacetic acid
CID 87970448

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid (CID 23311505) is 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C(=O)O)C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
The InChIKey is WXXIHLVBSHGUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O4/c1-2(4(15)16)3(5(17)18)7(11,6(9)10)8(12,13)14/h3,6H,1H2,(H,15,16)(H,17,18).
What are the key properties of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid?
2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid has a molecular weight of 280.12 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 23311505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).