5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

C113H137F27O27S — CID 159504375

About 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 159504375) has the molecular formula C113H137F27O27S and a molecular weight of 2472.32 g/mol. Its IUPAC name is 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

• Compound Name: 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
• PubChem CID: 159504375
• Molecular Formula: C113H137F27O27S
• Molecular Weight: 2472.32 g/mol
• Exact Mass: 2470.86
• IUPAC Name: 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
• SMILES: CC(=O)CC(=O)C(C)(C)C.CC(=O)CC(=O)C(C)C.CC(=O)CC(=O)CC(C)C.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(=O)CC(=O)C(F)(F)F.CC(C)(C)C(=O)CC(=O)c1ccccc1.CC(F)(F)C(=O)C(F)C(=O)C(F)(F)F.CC(F)(F)C(=O)CC(=O)C(F)(F)F.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1.O=C(CC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12O2.C13H16O2.C11H20O2.C10H11F7O2.C8H5F3O3.C8H5F3O2S.C8H11F3O2.2C8H14O2.C7H12O2.C6H4F6O2.C6H5F5O2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-6(2)4-8(10)5-7(3)9;1-5(2)7(9)4-6(3)8;1-5(8,9)3(13)2(7)4(14)6(10,11)12;1-5(7,8)3(12)2-4(13)6(9,10)11;1-4(6)3-5(2)7/h1-10H,11H2;4-8H,9H2,1-3H3;7H2,1-6H3;4H2,1-3H3;2*1-3H,4H2;4H2,1-3H3;5H2,1-4H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;2H,1H3;2H2,1H3;3H2,1-2H3
• InChIKey: LZUGYTMBPAEOIN-UHFFFAOYSA-N
• XLogP: 26.90
• TPSA: 456.96 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.32
LogP ≤ 5	26.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

The IUPAC name of 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (CID 159504375) is 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

What is the SMILES notation for 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

The canonical SMILES for 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is CC(=O)CC(=O)C(C)(C)C.CC(=O)CC(=O)C(C)C.CC(=O)CC(=O)CC(C)C.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(=O)CC(=O)C(F)(F)F.CC(C)(C)C(=O)CC(=O)c1ccccc1.CC(F)(F)C(=O)C(F)C(=O)C(F)(F)F.CC(F)(F)C(=O)CC(=O)C(F)(F)F.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1.O=C(CC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

The InChIKey is LZUGYTMBPAEOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.C13H16O2.C11H20O2.C10H11F7O2.C8H5F3O3.C8H5F3O2S.C8H11F3O2.2C8H14O2.C7H12O2.C6H4F6O2.C6H5F5O2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;1-6(2)4-8(10)5-7(3)9;1-5(2)7(9)4-6(3)8;1-5(8,9)3(13)2(7)4(14)6(10,11)12;1-5(7,8)3(12)2-4(13)6(9,10)11;1-4(6)3-5(2)7/h1-10H,11H2;4-8H,9H2,1-3H3;7H2,1-6H3;4H2,1-3H3;2*1-3H,4H2;4H2,1-3H3;5H2,1-4H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;2H,1H3;2H2,1H3;3H2,1-2H3.

What are the key properties of 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 2472.32 g/mol, XLogP of 26.90, 38 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 159504375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).