5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid

C12H8F14O2 — CID 19991956

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid
SMILESC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C12H8F14O2/c1-4(5(27)28)2-3-7(15,16)9(19,20)11(23,24)12(25,26)10(21,22)8(17,18)6(13)14/h6H,1-3H2,(H,27,28)
InChIKeyDYBXMUKWKLJKMC-UHFFFAOYSA-N
MW450.17 g/mol
LogP5.48
Rot. Bonds10

About 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid

5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid (PubChem CID 19991956) has the molecular formula C12H8F14O2 and a molecular weight of 450.17 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid
PubChem CID19991956
Molecular FormulaC12H8F14O2
Molecular Weight450.17 g/mol
Exact Mass450.03
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid
SMILESC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C12H8F14O2/c1-4(5(27)28)2-3-7(15,16)9(19,20)11(23,24)12(25,26)10(21,22)8(17,18)6(13)14/h6H,1-3H2,(H,27,28)
InChIKeyDYBXMUKWKLJKMC-UHFFFAOYSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid (CID 19991956) is 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid is C=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid?
The InChIKey is DYBXMUKWKLJKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F14O2/c1-4(5(27)28)2-3-7(15,16)9(19,20)11(23,24)12(25,26)10(21,22)8(17,18)6(13)14/h6H,1-3H2,(H,27,28).
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid?
5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid has a molecular weight of 450.17 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11-tetradecafluoro-2-methylideneundecanoic acid is sourced from PubChem (CID 19991956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).