2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid

C27H36F16O2 — CID 54226622

IUPAC2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H36F16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(44)45)17-19(28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)43/h9-10,18-19H,2-8,11-17H2,1H3,(H,44,45)
InChIKeyQGHOLNGJJVROLU-UHFFFAOYSA-N
MW696.55 g/mol
LogP11.44
Rot. Bonds23

About 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid

2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid (PubChem CID 54226622) has the molecular formula C27H36F16O2 and a molecular weight of 696.55 g/mol. Its IUPAC name is 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid
PubChem CID54226622
Molecular FormulaC27H36F16O2
Molecular Weight696.55 g/mol
Exact Mass696.25
IUPAC Name2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H36F16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(44)45)17-19(28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)43/h9-10,18-19H,2-8,11-17H2,1H3,(H,44,45)
InChIKeyQGHOLNGJJVROLU-UHFFFAOYSA-N
XLogP11.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.55
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid?
The IUPAC name of 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid (CID 54226622) is 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid.
What is the SMILES notation for 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid?
The canonical SMILES for 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid?
The InChIKey is QGHOLNGJJVROLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(44)45)17-19(28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)43/h9-10,18-19H,2-8,11-17H2,1H3,(H,44,45).
What are the key properties of 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid?
2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid has a molecular weight of 696.55 g/mol, XLogP of 11.44, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononyl)octadec-9-enoic acid is sourced from PubChem (CID 54226622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).