hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane

C50H132O8 — CID 160996224

IUPAChexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(O)C(C)CC(C)C(C)=O
InChIInChI=1S/C10H20O2.6C4H8O.16CH4/c1-5-10(12)8(3)6-7(2)9(4)11;6*1-3-4(2)5;;;;;;;;;;;;;;;;/h7-8,10,12H,5-6H2,1-4H3;6*3H2,1-2H3;16*1H4
InChIKeyTVGYCCUREBWKBC-UHFFFAOYSA-N
MW861.60 g/mol
LogP18.10
Rot. Bonds11

About hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane

hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane (PubChem CID 160996224) has the molecular formula C50H132O8 and a molecular weight of 861.60 g/mol. Its IUPAC name is hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane.

Molecular Properties

Compound Namehexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane
PubChem CID160996224
Molecular FormulaC50H132O8
Molecular Weight861.60 g/mol
Exact Mass860.99
IUPAC Namehexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(O)C(C)CC(C)C(C)=O
InChIInChI=1S/C10H20O2.6C4H8O.16CH4/c1-5-10(12)8(3)6-7(2)9(4)11;6*1-3-4(2)5;;;;;;;;;;;;;;;;/h7-8,10,12H,5-6H2,1-4H3;6*3H2,1-2H3;16*1H4
InChIKeyTVGYCCUREBWKBC-UHFFFAOYSA-N
XLogP18.10
TPSA139.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.60
LogP ≤ 518.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-2,4-dimethylheptanoic acid
CID 59763149
bis(butan-2-one);methane
CID 160665705
butan-2-one;pentan-3-ol
CID 159181592
butan-2-one;ethane;2-methylpropane
CID 145444223
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methane;propan-2-one
CID 157260382
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094
4-hydroxy-5-methylheptan-2-one
CID 57287974
5-hydroxy-3-methyl-6-(methylamino)heptan-2-one
CID 20601498
5-ethyl-3-methyloctan-2-one
CID 155598738
butan-2-one;1,1-dichloroethane
CID 22157903

Frequently Asked Questions

What is the IUPAC name of hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane?
The IUPAC name of hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane (CID 160996224) is hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane.
What is the SMILES notation for hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane?
The canonical SMILES for hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(C)=O.CCC(O)C(C)CC(C)C(C)=O.
What is the InChIKey of hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane?
The InChIKey is TVGYCCUREBWKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.6C4H8O.16CH4/c1-5-10(12)8(3)6-7(2)9(4)11;6*1-3-4(2)5;;;;;;;;;;;;;;;;/h7-8,10,12H,5-6H2,1-4H3;6*3H2,1-2H3;16*1H4.
What are the key properties of hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane?
hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane has a molecular weight of 861.60 g/mol, XLogP of 18.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(butan-2-one);6-hydroxy-3,5-dimethyloctan-2-one;methane is sourced from PubChem (CID 160996224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).