bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)

C15H26O8Ti — CID 87088599

IUPACbis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].OCCCO.[Ti+2]
InChIInChI=1S/2C6H10O3.C3H8O2.Ti/c2*1-3-5(4(2)7)6(8)9;4-2-1-3-5;/h2*5H,3H2,1-2H3,(H,8,9);4-5H,1-3H2;/q;;;+2/p-2
InChIKeyKTUZPDBXMOWEIF-UHFFFAOYSA-L
MW382.23 g/mol
LogP-1.94
Rot. Bonds8

About bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)

bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+) (PubChem CID 87088599) has the molecular formula C15H26O8Ti and a molecular weight of 382.23 g/mol. Its IUPAC name is bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+).

Molecular Properties

Compound Namebis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
PubChem CID87088599
Molecular FormulaC15H26O8Ti
Molecular Weight382.23 g/mol
Exact Mass382.11
IUPAC Namebis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
SMILESCCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].OCCCO.[Ti+2]
InChIInChI=1S/2C6H10O3.C3H8O2.Ti/c2*1-3-5(4(2)7)6(8)9;4-2-1-3-5;/h2*5H,3H2,1-2H3,(H,8,9);4-5H,1-3H2;/q;;;+2/p-2
InChIKeyKTUZPDBXMOWEIF-UHFFFAOYSA-L
XLogP-1.94
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
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
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87243142
magnesium 2-ethylpropanedioate
CID 22261989
dialuminum;tris(2-ethylpropanedioate)
CID 157429593
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87420793
dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate
CID 23184164

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)?
The IUPAC name of bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+) (CID 87088599) is bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+).
What is the SMILES notation for bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)?
The canonical SMILES for bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+) is CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].OCCCO.[Ti+2].
What is the InChIKey of bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)?
The InChIKey is KTUZPDBXMOWEIF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.C3H8O2.Ti/c2*1-3-5(4(2)7)6(8)9;4-2-1-3-5;/h2*5H,3H2,1-2H3,(H,8,9);4-5H,1-3H2;/q;;;+2/p-2.
What are the key properties of bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)?
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+) has a molecular weight of 382.23 g/mol, XLogP of -1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+) is sourced from PubChem (CID 87088599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).