2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid

C15H14F16O2 — CID 88617652

IUPAC2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F16O2/c1-2-3-4-5-6-8(16,17)10(19,20)11(21,22)9(18,7(32)33)12(23,24)13(25,26)14(27,28)15(29,30)31/h2-6H2,1H3,(H,32,33)
InChIKeyABLVSRYPWQXOPI-UHFFFAOYSA-N
MW530.24 g/mol
LogP7.12
Rot. Bonds12

About 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid

2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid (PubChem CID 88617652) has the molecular formula C15H14F16O2 and a molecular weight of 530.24 g/mol. Its IUPAC name is 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid.

Molecular Properties

Compound Name2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
PubChem CID88617652
Molecular FormulaC15H14F16O2
Molecular Weight530.24 g/mol
Exact Mass530.07
IUPAC Name2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F16O2/c1-2-3-4-5-6-8(16,17)10(19,20)11(21,22)9(18,7(32)33)12(23,24)13(25,26)14(27,28)15(29,30)31/h2-6H2,1H3,(H,32,33)
InChIKeyABLVSRYPWQXOPI-UHFFFAOYSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.24
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid
CID 101274364
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
CID 100924568
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid?
The IUPAC name of 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid (CID 88617652) is 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid.
What is the SMILES notation for 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid?
The canonical SMILES for 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid is CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid?
The InChIKey is ABLVSRYPWQXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F16O2/c1-2-3-4-5-6-8(16,17)10(19,20)11(21,22)9(18,7(32)33)12(23,24)13(25,26)14(27,28)15(29,30)31/h2-6H2,1H3,(H,32,33).
What are the key properties of 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid?
2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid has a molecular weight of 530.24 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid is sourced from PubChem (CID 88617652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).