bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)

C20H36O8Ti — CID 18401978

IUPACbis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4]
InChIInChI=1S/2C6H10O3.2C4H9O.Ti/c2*1-3-5(4(2)7)6(8)9;2*1-2-3-4-5;/h2*5H,3H2,1-2H3,(H,8,9);2*2-4H2,1H3;/q;;2*-1;+4/p-2
InChIKeyZFAJJGJVBJWRNQ-UHFFFAOYSA-L
MW452.37 g/mol
LogP-1.01
Rot. Bonds10

About bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)

bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+) (PubChem CID 18401978) has the molecular formula C20H36O8Ti and a molecular weight of 452.37 g/mol. Its IUPAC name is bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+).

Molecular Properties

Compound Namebis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
PubChem CID18401978
Molecular FormulaC20H36O8Ti
Molecular Weight452.37 g/mol
Exact Mass452.19
IUPAC Namebis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4]
InChIInChI=1S/2C6H10O3.2C4H9O.Ti/c2*1-3-5(4(2)7)6(8)9;2*1-2-3-4-5;/h2*5H,3H2,1-2H3,(H,8,9);2*2-4H2,1H3;/q;;2*-1;+4/p-2
InChIKeyZFAJJGJVBJWRNQ-UHFFFAOYSA-L
XLogP-1.01
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87243142
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
tris(butan-1-olate);tin(4+);acetate
CID 170841293
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(butan-1-olate);hafnium;bis(propan-2-one)
CID 159892483
tetrakis(butan-1-olate);propan-2-one;zirconium(4+)
CID 173312366
dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate
CID 23184164
2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87420793

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)?
The IUPAC name of bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+) (CID 18401978) is bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+).
What is the SMILES notation for bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)?
The canonical SMILES for bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+) is CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4].
What is the InChIKey of bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)?
The InChIKey is ZFAJJGJVBJWRNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.2C4H9O.Ti/c2*1-3-5(4(2)7)6(8)9;2*1-2-3-4-5;/h2*5H,3H2,1-2H3,(H,8,9);2*2-4H2,1H3;/q;;2*-1;+4/p-2.
What are the key properties of bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)?
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+) has a molecular weight of 452.37 g/mol, XLogP of -1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+) is sourced from PubChem (CID 18401978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).