tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)

C24H44O12Si4Ti — CID 173199142

IUPACtetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)
SMILESCCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C6H12O3Si.Ti/c4*1-3-6(10,4(2)7)5(8)9;/h4*3H2,1-2,10H3,(H,8,9);/q;;;;+4/p-4
InChIKeyXSCUYYBKLRTPRU-UHFFFAOYSA-J
MW684.82 g/mol
LogP-6.96
Rot. Bonds12

About tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)

tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+) (PubChem CID 173199142) has the molecular formula C24H44O12Si4Ti and a molecular weight of 684.82 g/mol. Its IUPAC name is tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)
PubChem CID173199142
Molecular FormulaC24H44O12Si4Ti
Molecular Weight684.82 g/mol
Exact Mass684.14
IUPAC Nametetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)
SMILESCCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C6H12O3Si.Ti/c4*1-3-6(10,4(2)7)5(8)9;/h4*3H2,1-2,10H3,(H,8,9);/q;;;;+4/p-4
InChIKeyXSCUYYBKLRTPRU-UHFFFAOYSA-J
XLogP-6.96
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 5-6.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
CID 173091760
copper bis(2,2-dimethylbutanoate)
CID 158983078
carbanylium;2,2-dimethylbutanoate
CID 157088844
azanium 2,2-dimethylbutanoate
CID 90967382
iodanium 2,2-dimethylpropanoate
CID 172810367
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
2,2-dimethylpropanoate;palladium
CID 146681285
potassium 2,2-dimethylpropanoate
CID 23662159
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
2-acetyl-2-sulfanylpentanoate
CID 23220781

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)?
The IUPAC name of tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+) (CID 173199142) is tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+).
What is the SMILES notation for tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)?
The canonical SMILES for tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+) is CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].CCC([SiH3])(C(C)=O)C(=O)[O-].[Ti+4].
What is the InChIKey of tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)?
The InChIKey is XSCUYYBKLRTPRU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H12O3Si.Ti/c4*1-3-6(10,4(2)7)5(8)9;/h4*3H2,1-2,10H3,(H,8,9);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)?
tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+) has a molecular weight of 684.82 g/mol, XLogP of -6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+) is sourced from PubChem (CID 173199142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).