3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid

C12H4F20O2 — CID 139595127

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
SMILESO=C(O)CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h2H,1H2,(H,33,34)
InChIKeyGRLFNRSOOKOYMF-UHFFFAOYSA-N
MW560.12 g/mol
LogP6.44
Rot. Bonds10

About 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid (PubChem CID 139595127) has the molecular formula C12H4F20O2 and a molecular weight of 560.12 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
PubChem CID139595127
Molecular FormulaC12H4F20O2
Molecular Weight560.12 g/mol
Exact Mass559.99
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
SMILESO=C(O)CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h2H,1H2,(H,33,34)
InChIKeyGRLFNRSOOKOYMF-UHFFFAOYSA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 56.44
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

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3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CID 10575809
3,4,4,4-tetrafluorobutanoic acid
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4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
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carboxymethyl-(2,3,3,4,4,5,5,6,6,6-decafluorohexyl)-dimethylazanium
CID 165364686
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-icosafluorotridecane
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2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
1,1,1,2,2,3,3,4,4,5,5,6-dodecafluorodecane
CID 175798759
2-(1,1,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)acetic acid
CID 71425836
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid (CID 139595127) is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid is O=C(O)CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid?
The InChIKey is GRLFNRSOOKOYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h2H,1H2,(H,33,34).
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid?
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid has a molecular weight of 560.12 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid is sourced from PubChem (CID 139595127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).