2,2-difluoro-3-hydroxy-6-oxoheptanoic acid

C7H10F2O4 — CID 11217802

IUPAC2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
SMILESCC(=O)CCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H10F2O4/c1-4(10)2-3-5(11)7(8,9)6(12)13/h5,11H,2-3H2,1H3,(H,12,13)
InChIKeyLMPMWCMCFGXSPB-UHFFFAOYSA-N
MW196.15 g/mol
LogP0.44
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid

2,2-difluoro-3-hydroxy-6-oxoheptanoic acid (PubChem CID 11217802) has the molecular formula C7H10F2O4 and a molecular weight of 196.15 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
PubChem CID11217802
Molecular FormulaC7H10F2O4
Molecular Weight196.15 g/mol
Exact Mass196.05
IUPAC Name2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
SMILESCC(=O)CCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C7H10F2O4/c1-4(10)2-3-5(11)7(8,9)6(12)13/h5,11H,2-3H2,1H3,(H,12,13)
InChIKeyLMPMWCMCFGXSPB-UHFFFAOYSA-N
XLogP0.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-hydroxyhexan-2-one
CID 11491928
(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid
CID 162842252
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974
carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
CID 160955856
3,3-difluoro-4-hydroxynonan-2-one
CID 100955268
(3R)-3-aminoheptane-2,6-dione
CID 154592232
2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
3-ethyl-2,2-difluoropentanoic acid
CID 53443922
3-ethyl-2,2-difluorohexanoic acid
CID 53443924
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
5-hydroxyoctan-2-one
CID 54022064

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid (CID 11217802) is 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid is CC(=O)CCC(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid?
The InChIKey is LMPMWCMCFGXSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4/c1-4(10)2-3-5(11)7(8,9)6(12)13/h5,11H,2-3H2,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid?
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid has a molecular weight of 196.15 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-6-oxoheptanoic acid is sourced from PubChem (CID 11217802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).