4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid

C18H11F17O2 — CID 25227838

IUPAC4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid
SMILESO=C(O)c1ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H11F17O2/c19-11(20,7-1-2-8-3-5-9(6-4-8)10(36)37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,1-2,7H2,(H,36,37)
InChIKeyHQUOACZZEBCHQE-UHFFFAOYSA-N
MW582.25 g/mol
LogP7.72
Rot. Bonds11

About 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid

4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid (PubChem CID 25227838) has the molecular formula C18H11F17O2 and a molecular weight of 582.25 g/mol. Its IUPAC name is 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid.

Molecular Properties

Compound Name4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid
PubChem CID25227838
Molecular FormulaC18H11F17O2
Molecular Weight582.25 g/mol
Exact Mass582.05
IUPAC Name4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid
SMILESO=C(O)c1ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H11F17O2/c19-11(20,7-1-2-8-3-5-9(6-4-8)10(36)37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,1-2,7H2,(H,36,37)
InChIKeyHQUOACZZEBCHQE-UHFFFAOYSA-N
XLogP7.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.25
LogP ≤ 57.72
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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CID 162538587
4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid
CID 10749092
1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene
CID 162538584
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]benzene
CID 162538578
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-methylbenzene
CID 10506558
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid?
The IUPAC name of 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid (CID 25227838) is 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid.
What is the SMILES notation for 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid?
The canonical SMILES for 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid is O=C(O)c1ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid?
The InChIKey is HQUOACZZEBCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F17O2/c19-11(20,7-1-2-8-3-5-9(6-4-8)10(36)37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,1-2,7H2,(H,36,37).
What are the key properties of 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid?
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid has a molecular weight of 582.25 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid is sourced from PubChem (CID 25227838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).