1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione

C17H13F17O4 — CID 162074940

IUPAC1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.O=C(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2.C7H2F10O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;8-4(9,6(12,13)14)2(18)1-3(19)5(10,11)7(15,16)17/h4H2,1-3H3;1H2
InChIKeyZBOVGJQCYHBFGP-UHFFFAOYSA-N
MW604.25 g/mol
LogP6.30
Rot. Bonds8

About 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione

1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione (PubChem CID 162074940) has the molecular formula C17H13F17O4 and a molecular weight of 604.25 g/mol. Its IUPAC name is 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione.

Molecular Properties

Compound Name1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
PubChem CID162074940
Molecular FormulaC17H13F17O4
Molecular Weight604.25 g/mol
Exact Mass604.05
IUPAC Name1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.O=C(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2.C7H2F10O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;8-4(9,6(12,13)14)2(18)1-3(19)5(10,11)7(15,16)17/h4H2,1-3H3;1H2
InChIKeyZBOVGJQCYHBFGP-UHFFFAOYSA-N
XLogP6.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.25
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione with MolForge

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Related Compounds

strontium bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione)
CID 138395037
1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
CID 617328
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
lithium 6,6,7,7,8,8,8-heptafluoro-2,2-dimethoxy-3,5-dioxooctanoate
CID 169006335
(5R)-1,1,1,2,2,6,6,7,7,7-decafluoro-5-hydroxy-5-methylheptan-3-one
CID 98454869
1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one
CID 139614689
1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one
CID 13429305
(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloctan-3-one
CID 177455114
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione?
The IUPAC name of 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione (CID 162074940) is 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione.
What is the SMILES notation for 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione?
The canonical SMILES for 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione is CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.O=C(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione?
The InChIKey is ZBOVGJQCYHBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O2.C7H2F10O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;8-4(9,6(12,13)14)2(18)1-3(19)5(10,11)7(15,16)17/h4H2,1-3H3;1H2.
What are the key properties of 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione?
1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione has a molecular weight of 604.25 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione is sourced from PubChem (CID 162074940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).