2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid

C10H9F7O4 — CID 154448847

IUPAC2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid
SMILESCC(C)(CF)C(=O)C(F)(F)C(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C10H9F7O4/c1-7(2,3-11)4(18)8(12,13)5(19)9(14,15)10(16,17)6(20)21/h3H2,1-2H3,(H,20,21)
InChIKeyJYVOZSJHMXKXBW-UHFFFAOYSA-N
MW326.16 g/mol
LogP2.11
Rot. Bonds7

About 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid

2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid (PubChem CID 154448847) has the molecular formula C10H9F7O4 and a molecular weight of 326.16 g/mol. Its IUPAC name is 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid.

Molecular Properties

Compound Name2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid
PubChem CID154448847
Molecular FormulaC10H9F7O4
Molecular Weight326.16 g/mol
Exact Mass326.04
IUPAC Name2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid
SMILESCC(C)(CF)C(=O)C(F)(F)C(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C10H9F7O4/c1-7(2,3-11)4(18)8(12,13)5(19)9(14,15)10(16,17)6(20)21/h3H2,1-2H3,(H,20,21)
InChIKeyJYVOZSJHMXKXBW-UHFFFAOYSA-N
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid with MolForge

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Related Compounds

1-fluoro-2,2,4,4-tetramethylpentan-3-one
CID 13238886
4-fluoro-3,3-dimethylbutan-2-one
CID 13019441
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173
2,2,4,4,5,5,7,7,8,8,8-undecafluoro-3,6-dioxooctanoic acid
CID 172823556
2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid
CID 137475119
2,3,3,3-tetrafluoro-2-(fluoromethyl)propanoic acid
CID 54261685
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 2736186
(2R)-2-cyano-3-fluoro-2-methylpropanoic acid
CID 177369044
4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
CID 159174995
2-amino-3-fluoro-2-methylpropanoic acid
CID 10898956
2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
CID 62398662
4-(ethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 142578777

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid?
The IUPAC name of 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid (CID 154448847) is 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid.
What is the SMILES notation for 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid?
The canonical SMILES for 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid is CC(C)(CF)C(=O)C(F)(F)C(=O)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid?
The InChIKey is JYVOZSJHMXKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7O4/c1-7(2,3-11)4(18)8(12,13)5(19)9(14,15)10(16,17)6(20)21/h3H2,1-2H3,(H,20,21).
What are the key properties of 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid?
2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid has a molecular weight of 326.16 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,8-heptafluoro-7,7-dimethyl-4,6-dioxooctanoic acid is sourced from PubChem (CID 154448847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).