tris(butan-2-one);tris(pentan-2-one)

C27H54O6 — CID 157203121

IUPACtris(butan-2-one);tris(pentan-2-one)
SMILESCCC(C)=O.CCC(C)=O.CCC(C)=O.CCCC(C)=O.CCCC(C)=O.CCCC(C)=O
InChIInChI=1S/3C5H10O.3C4H8O/c3*1-3-4-5(2)6;3*1-3-4(2)5/h3*3-4H2,1-2H3;3*3H2,1-2H3
InChIKeyARAMEHBVZHIJCF-UHFFFAOYSA-N
MW474.72 g/mol
LogP7.08
Rot. Bonds9

About tris(butan-2-one);tris(pentan-2-one)

tris(butan-2-one);tris(pentan-2-one) (PubChem CID 157203121) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is tris(butan-2-one);tris(pentan-2-one).

Molecular Properties

Compound Nametris(butan-2-one);tris(pentan-2-one)
PubChem CID157203121
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Nametris(butan-2-one);tris(pentan-2-one)
SMILESCCC(C)=O.CCC(C)=O.CCC(C)=O.CCCC(C)=O.CCCC(C)=O.CCCC(C)=O
InChIInChI=1S/3C5H10O.3C4H8O/c3*1-3-4-5(2)6;3*1-3-4(2)5/h3*3-4H2,1-2H3;3*3H2,1-2H3
InChIKeyARAMEHBVZHIJCF-UHFFFAOYSA-N
XLogP7.08
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
pentan-2-one;propanoic acid
CID 162011313
CID 171375174
CID 171375174
CID 158726547
CID 158726547
butane-2,3-dione;pentan-2-one
CID 160941626
butan-2-one;ethane
CID 158905935
bis(butan-2-one);methane
CID 160665705
oxetane;pentan-2-one
CID 159710624
2-methylbutan-2-ol;pentan-2-one
CID 88715177
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
oxolane;pentan-2-one
CID 174917924

Frequently Asked Questions

What is the IUPAC name of tris(butan-2-one);tris(pentan-2-one)?
The IUPAC name of tris(butan-2-one);tris(pentan-2-one) (CID 157203121) is tris(butan-2-one);tris(pentan-2-one).
What is the SMILES notation for tris(butan-2-one);tris(pentan-2-one)?
The canonical SMILES for tris(butan-2-one);tris(pentan-2-one) is CCC(C)=O.CCC(C)=O.CCC(C)=O.CCCC(C)=O.CCCC(C)=O.CCCC(C)=O.
What is the InChIKey of tris(butan-2-one);tris(pentan-2-one)?
The InChIKey is ARAMEHBVZHIJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H10O.3C4H8O/c3*1-3-4-5(2)6;3*1-3-4(2)5/h3*3-4H2,1-2H3;3*3H2,1-2H3.
What are the key properties of tris(butan-2-one);tris(pentan-2-one)?
tris(butan-2-one);tris(pentan-2-one) has a molecular weight of 474.72 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butan-2-one);tris(pentan-2-one) is sourced from PubChem (CID 157203121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).