4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid

C9H7F9O2 — CID 118871733

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F9O2/c1-3(5(19)20)4(2)6(10,11)7(12,13)8(14,15)9(16,17)18/h4H,1H2,2H3,(H,19,20)
InChIKeyHVOVVIYINCFOFJ-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.73
Rot. Bonds5

About 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid

4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid (PubChem CID 118871733) has the molecular formula C9H7F9O2 and a molecular weight of 318.14 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
PubChem CID118871733
Molecular FormulaC9H7F9O2
Molecular Weight318.14 g/mol
Exact Mass318.03
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F9O2/c1-3(5(19)20)4(2)6(10,11)7(12,13)8(14,15)9(16,17)18/h4H,1H2,2H3,(H,19,20)
InChIKeyHVOVVIYINCFOFJ-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.73
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 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid (CID 118871733) is 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid is C=C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid?
The InChIKey is HVOVVIYINCFOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9O2/c1-3(5(19)20)4(2)6(10,11)7(12,13)8(14,15)9(16,17)18/h4H,1H2,2H3,(H,19,20).
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid?
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid has a molecular weight of 318.14 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid is sourced from PubChem (CID 118871733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).