3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid

C5H4F6O3 — CID 15312130

IUPAC3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
SMILESO=C(O)C(O)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H4F6O3/c6-3(7)5(10,11)4(8,9)1(12)2(13)14/h1,3,12H,(H,13,14)
InChIKeyZQAHFLQEDHSCBZ-UHFFFAOYSA-N
MW226.07 g/mol
LogP0.97
Rot. Bonds4

About 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid

3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid (PubChem CID 15312130) has the molecular formula C5H4F6O3 and a molecular weight of 226.07 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
PubChem CID15312130
Molecular FormulaC5H4F6O3
Molecular Weight226.07 g/mol
Exact Mass226.01
IUPAC Name3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
SMILESO=C(O)C(O)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H4F6O3/c6-3(7)5(10,11)4(8,9)1(12)2(13)14/h1,3,12H,(H,13,14)
InChIKeyZQAHFLQEDHSCBZ-UHFFFAOYSA-N
XLogP0.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluorobutanoic acid;silver
CID 165155823
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecanoic acid
CID 23136187
1,1,1,2,2,3,3-heptafluoropropane;hydrochloride
CID 158268992
1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one
CID 87966898
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
CID 122236832
2,2-difluoroacetic acid;gallane
CID 173230413
copper;2,2-difluoroacetic acid
CID 88507984
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid
CID 91202349
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
CID 89413924
(E)-4,4,5,5,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 142715097

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid?
The IUPAC name of 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid (CID 15312130) is 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid.
What is the SMILES notation for 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid?
The canonical SMILES for 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid is O=C(O)C(O)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid?
The InChIKey is ZQAHFLQEDHSCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O3/c6-3(7)5(10,11)4(8,9)1(12)2(13)14/h1,3,12H,(H,13,14).
What are the key properties of 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid?
3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid has a molecular weight of 226.07 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid is sourced from PubChem (CID 15312130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).