3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

C8H3F13O2 — CID 11783764

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)
InChIKeyLRWIIEJPCFNNCZ-UHFFFAOYSA-N
MW378.08 g/mol
LogP4.20
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (PubChem CID 11783764) has the molecular formula C8H3F13O2 and a molecular weight of 378.08 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
PubChem CID11783764
Molecular FormulaC8H3F13O2
Molecular Weight378.08 g/mol
Exact Mass377.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)
InChIKeyLRWIIEJPCFNNCZ-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.08
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
CID 57367966
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
CID 13147761
3,3,4,4-tetrafluoro-4-hydroxybutanoic acid
CID 174998564
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
CID 170638924
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324471

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid (CID 11783764) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid is O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
The InChIKey is LRWIIEJPCFNNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid has a molecular weight of 378.08 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid is sourced from PubChem (CID 11783764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).