5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one

C7H7F7O3 — CID 12951200

IUPAC5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one
SMILESCC(=O)CC(O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7O3/c1-3(15)2-4(16,17)5(8,9)6(10,11)7(12,13)14/h16-17H,2H2,1H3
InChIKeyWYBMMPGHGBDGCA-UHFFFAOYSA-N
MW272.12 g/mol
LogP1.48
Rot. Bonds4

About 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one

5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one (PubChem CID 12951200) has the molecular formula C7H7F7O3 and a molecular weight of 272.12 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one
PubChem CID12951200
Molecular FormulaC7H7F7O3
Molecular Weight272.12 g/mol
Exact Mass272.03
IUPAC Name5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one
SMILESCC(=O)CC(O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7O3/c1-3(15)2-4(16,17)5(8,9)6(10,11)7(12,13)14/h16-17H,2H2,1H3
InChIKeyWYBMMPGHGBDGCA-UHFFFAOYSA-N
XLogP1.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one?
The IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one (CID 12951200) is 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one is CC(=O)CC(O)(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one?
The InChIKey is WYBMMPGHGBDGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F7O3/c1-3(15)2-4(16,17)5(8,9)6(10,11)7(12,13)14/h16-17H,2H2,1H3.
What are the key properties of 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one?
5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one has a molecular weight of 272.12 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluoro-4,4-dihydroxyheptan-2-one is sourced from PubChem (CID 12951200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).