4,4,5,5,6,6,6-heptafluorohex-2-enoic acid

C6H3F7O2 — CID 2774913

IUPAC4,4,5,5,6,6,6-heptafluorohex-2-enoic acid
SMILESO=C(O)C=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H,(H,14,15)
InChIKeyKRBNWYYINLFKND-UHFFFAOYSA-N
MW240.07 g/mol
LogP2.46
Rot. Bonds3

About 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid

4,4,5,5,6,6,6-heptafluorohex-2-enoic acid (PubChem CID 2774913) has the molecular formula C6H3F7O2 and a molecular weight of 240.07 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluorohex-2-enoic acid
PubChem CID2774913
Molecular FormulaC6H3F7O2
Molecular Weight240.07 g/mol
Exact Mass240.00
IUPAC Name4,4,5,5,6,6,6-heptafluorohex-2-enoic acid
SMILESO=C(O)C=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H,(H,14,15)
InChIKeyKRBNWYYINLFKND-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 52.46
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 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid?
The IUPAC name of 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid (CID 2774913) is 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid is O=C(O)C=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid?
The InChIKey is KRBNWYYINLFKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H,(H,14,15).
What are the key properties of 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid?
4,4,5,5,6,6,6-heptafluorohex-2-enoic acid has a molecular weight of 240.07 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluorohex-2-enoic acid is sourced from PubChem (CID 2774913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).