carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid

C7H8F2O6 — CID 160955856

IUPACcarbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
SMILESCC(=O)C(F)(F)C(O)CC(=O)O.O=C=O
InChIInChI=1S/C6H8F2O4.CO2/c1-3(9)6(7,8)4(10)2-5(11)12;2-1-3/h4,10H,2H2,1H3,(H,11,12);
InChIKeySWJKRRRRKRANSY-UHFFFAOYSA-N
MW226.13 g/mol
LogP-0.54
Rot. Bonds4

About carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid

carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid (PubChem CID 160955856) has the molecular formula C7H8F2O6 and a molecular weight of 226.13 g/mol. Its IUPAC name is carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid.

Molecular Properties

Compound Namecarbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
PubChem CID160955856
Molecular FormulaC7H8F2O6
Molecular Weight226.13 g/mol
Exact Mass226.03
IUPAC Namecarbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
SMILESCC(=O)C(F)(F)C(O)CC(=O)O.O=C=O
InChIInChI=1S/C6H8F2O4.CO2/c1-3(9)6(7,8)4(10)2-5(11)12;2-1-3/h4,10H,2H2,1H3,(H,11,12);
InChIKeySWJKRRRRKRANSY-UHFFFAOYSA-N
XLogP-0.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
3,3-difluoro-4-hydroxynonan-2-one
CID 100955268
3,3,4-trifluoropentan-2-one
CID 87161154
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
CID 11217802
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium
CID 91314202
3-(trifluoromethoxy)butanoic acid
CID 87118364
(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid
CID 139414896
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63900475

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid?
The IUPAC name of carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid (CID 160955856) is carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid.
What is the SMILES notation for carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid?
The canonical SMILES for carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid is CC(=O)C(F)(F)C(O)CC(=O)O.O=C=O.
What is the InChIKey of carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid?
The InChIKey is SWJKRRRRKRANSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O4.CO2/c1-3(9)6(7,8)4(10)2-5(11)12;2-1-3/h4,10H,2H2,1H3,(H,11,12);.
What are the key properties of carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid?
carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid has a molecular weight of 226.13 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid is sourced from PubChem (CID 160955856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).