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

C12H7F15O2 — CID 18702679

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-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)F)C(=O)O
InChIInChI=1S/C12H7F15O2/c1-4(5(28)29)2-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-3H2,(H,28,29)
InChIKeyRKJUFBHBMXQPLC-UHFFFAOYSA-N
MW468.16 g/mol
LogP5.78
Rot. Bonds9

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

5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid (PubChem CID 18702679) has the molecular formula C12H7F15O2 and a molecular weight of 468.16 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid
PubChem CID18702679
Molecular FormulaC12H7F15O2
Molecular Weight468.16 g/mol
Exact Mass468.02
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-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)F)C(=O)O
InChIInChI=1S/C12H7F15O2/c1-4(5(28)29)2-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-3H2,(H,28,29)
InChIKeyRKJUFBHBMXQPLC-UHFFFAOYSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.16
LogP ≤ 55.78
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 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid (CID 18702679) is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-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)F)C(=O)O.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid?
The InChIKey is RKJUFBHBMXQPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F15O2/c1-4(5(28)29)2-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-3H2,(H,28,29).
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid?
5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid has a molecular weight of 468.16 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methylideneundecanoic acid is sourced from PubChem (CID 18702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).