7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid

C8H9F3O4 — CID 19789961

IUPAC7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
SMILESCC(CC(=O)CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F3O4/c1-4(7(14)15)2-5(12)3-6(13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyMNDMJMMEGUFPQJ-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.19
Rot. Bonds5

About 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid

7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid (PubChem CID 19789961) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
PubChem CID19789961
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Name7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
SMILESCC(CC(=O)CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F3O4/c1-4(7(14)15)2-5(12)3-6(13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyMNDMJMMEGUFPQJ-UHFFFAOYSA-N
XLogP1.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid
CID 153139701
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
europium;1,1,1-trifluoroheptane-2,4-dione
CID 159104336
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 121437627
copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
CID 160809649
(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid
CID 158031297
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid?
The IUPAC name of 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid (CID 19789961) is 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid.
What is the SMILES notation for 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid?
The canonical SMILES for 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid is CC(CC(=O)CC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid?
The InChIKey is MNDMJMMEGUFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-4(7(14)15)2-5(12)3-6(13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid?
7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid has a molecular weight of 226.15 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid is sourced from PubChem (CID 19789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).