3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid

C22H27F17O8 — CID 175346800

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid
SMILESCC(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.CCC(=O)O.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C13H9F17O2.3C3H6O2/c1-2(7(31)32)4(15)8(19,20)10(23,24)12(27,28)13(29,30)11(25,26)9(21,22)5(16)3(14)6(17)18;3*1-2-3(4)5/h2-6H,1H3,(H,31,32);3*2H2,1H3,(H,4,5)
InChIKeyDXKSPTNXFWAQNN-UHFFFAOYSA-N
MW742.42 g/mol
LogP7.24
Rot. Bonds14

About 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid

3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid (PubChem CID 175346800) has the molecular formula C22H27F17O8 and a molecular weight of 742.42 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid
PubChem CID175346800
Molecular FormulaC22H27F17O8
Molecular Weight742.42 g/mol
Exact Mass742.14
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid
SMILESCC(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.CCC(=O)O.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C13H9F17O2.3C3H6O2/c1-2(7(31)32)4(15)8(19,20)10(23,24)12(27,28)13(29,30)11(25,26)9(21,22)5(16)3(14)6(17)18;3*1-2-3(4)5/h2-6H,1H3,(H,31,32);3*2H2,1H3,(H,4,5)
InChIKeyDXKSPTNXFWAQNN-UHFFFAOYSA-N
XLogP7.24
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.42
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate
CID 87918751
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid
CID 174617566
2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate
CID 163999014
1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecane-1-sulfonate;tetraethylazanium
CID 134207025
2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid
CID 175379697
CID 22221751
CID 22221751
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol
CID 175037264
potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
CID 134206795
2-methylpropanoic acid;propanoic acid;zirconium
CID 175540566
2-hydroxypropanoic acid;propanoic acid
CID 175004384
fluoro 2,2,3,3,4,4,5,5,6,7,8,9,10,11,11-pentadecafluoroundecanoate
CID 174997199

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid (CID 175346800) is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid is CC(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.CCC(=O)O.CCC(=O)O.CCC(=O)O.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid?
The InChIKey is DXKSPTNXFWAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17O2.3C3H6O2/c1-2(7(31)32)4(15)8(19,20)10(23,24)12(27,28)13(29,30)11(25,26)9(21,22)5(16)3(14)6(17)18;3*1-2-3(4)5/h2-6H,1H3,(H,31,32);3*2H2,1H3,(H,4,5).
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid?
3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid has a molecular weight of 742.42 g/mol, XLogP of 7.24, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid is sourced from PubChem (CID 175346800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).