2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid

C8H7F7O2 — CID 87386052

IUPAC2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
SMILESCC=C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H7F7O2/c1-2-4(5(16)17)3-6(9,10)7(11,12)8(13,14)15/h2H,3H2,1H3,(H,16,17)
InChIKeyQUQKMRQAARXQAS-UHFFFAOYSA-N
MW268.13 g/mol
LogP3.24
Rot. Bonds4

About 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid

2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid (PubChem CID 87386052) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid.

Molecular Properties

Compound Name2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
PubChem CID87386052
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Name2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
SMILESCC=C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H7F7O2/c1-2-4(5(16)17)3-6(9,10)7(11,12)8(13,14)15/h2H,3H2,1H3,(H,16,17)
InChIKeyQUQKMRQAARXQAS-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 53.24
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 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid?
The IUPAC name of 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid (CID 87386052) is 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid.
What is the SMILES notation for 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid?
The canonical SMILES for 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid is CC=C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid?
The InChIKey is QUQKMRQAARXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O2/c1-2-4(5(16)17)3-6(9,10)7(11,12)8(13,14)15/h2H,3H2,1H3,(H,16,17).
What are the key properties of 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid?
2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid has a molecular weight of 268.13 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid is sourced from PubChem (CID 87386052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).