1,1,1,2,2,3,3-heptafluorooct-7-en-4-one

C8H7F7O — CID 14112670

IUPAC1,1,1,2,2,3,3-heptafluorooct-7-en-4-one
SMILESC=CCCC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O/c1-2-3-4-5(16)6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2
InChIKeyBFWOJUOBSKHJHY-UHFFFAOYSA-N
MW252.13 g/mol
LogP3.35
Rot. Bonds5

About 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one

1,1,1,2,2,3,3-heptafluorooct-7-en-4-one (PubChem CID 14112670) has the molecular formula C8H7F7O and a molecular weight of 252.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluorooct-7-en-4-one
PubChem CID14112670
Molecular FormulaC8H7F7O
Molecular Weight252.13 g/mol
Exact Mass252.04
IUPAC Name1,1,1,2,2,3,3-heptafluorooct-7-en-4-one
SMILESC=CCCC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O/c1-2-3-4-5(16)6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2
InChIKeyBFWOJUOBSKHJHY-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.13
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one?
The IUPAC name of 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one (CID 14112670) is 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one is C=CCCC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one?
The InChIKey is BFWOJUOBSKHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O/c1-2-3-4-5(16)6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2.
What are the key properties of 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one?
1,1,1,2,2,3,3-heptafluorooct-7-en-4-one has a molecular weight of 252.13 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluorooct-7-en-4-one is sourced from PubChem (CID 14112670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).