bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)

C28H54O8Ti — CID 87950132

IUPACbis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
SMILESCC(CO)CC(C)(C)C.CC(CO)CC(C)(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C8H18O.2C6H10O3.Ti/c2*1-7(6-9)5-8(2,3)4;2*1-2-3-5(7)4-6(8)9;/h2*7,9H,5-6H2,1-4H3;2*2-4H2,1H3,(H,8,9);/q;;;;+2/p-2
InChIKeyJKSGKVPZRQJXNU-UHFFFAOYSA-L
MW566.60 g/mol
LogP3.09
Rot. Bonds12

About bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)

bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol) (PubChem CID 87950132) has the molecular formula C28H54O8Ti and a molecular weight of 566.60 g/mol. Its IUPAC name is bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol).

Molecular Properties

Compound Namebis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
PubChem CID87950132
Molecular FormulaC28H54O8Ti
Molecular Weight566.60 g/mol
Exact Mass566.33
IUPAC Namebis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
SMILESCC(CO)CC(C)(C)C.CC(CO)CC(C)(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C8H18O.2C6H10O3.Ti/c2*1-7(6-9)5-8(2,3)4;2*1-2-3-5(7)4-6(8)9;/h2*7,9H,5-6H2,1-4H3;2*2-4H2,1H3,(H,8,9);/q;;;;+2/p-2
InChIKeyJKSGKVPZRQJXNU-UHFFFAOYSA-L
XLogP3.09
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
CID 138397376
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
CID 173122638
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402

Frequently Asked Questions

What is the IUPAC name of bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)?
The IUPAC name of bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol) (CID 87950132) is bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol).
What is the SMILES notation for bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)?
The canonical SMILES for bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol) is CC(CO)CC(C)(C)C.CC(CO)CC(C)(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2].
What is the InChIKey of bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)?
The InChIKey is JKSGKVPZRQJXNU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18O.2C6H10O3.Ti/c2*1-7(6-9)5-8(2,3)4;2*1-2-3-5(7)4-6(8)9;/h2*7,9H,5-6H2,1-4H3;2*2-4H2,1H3,(H,8,9);/q;;;;+2/p-2.
What are the key properties of bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)?
bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol) has a molecular weight of 566.60 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol) is sourced from PubChem (CID 87950132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).