bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)

C18H32O8Ti — CID 157297958

IUPACbis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)
SMILESCCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4]
InChIInChI=1S/2C5H8O3.2C4H9O.Ti/c2*1-2-4(6)3-5(7)8;2*1-2-3-4-5;/h2*2-3H2,1H3,(H,7,8);2*2-4H2,1H3;/q;;2*-1;+4/p-2
InChIKeyBBOFUDCNAXULIV-UHFFFAOYSA-L
MW424.31 g/mol
LogP-1.50
Rot. Bonds10

About bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)

bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+) (PubChem CID 157297958) has the molecular formula C18H32O8Ti and a molecular weight of 424.31 g/mol. Its IUPAC name is bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+).

Molecular Properties

Compound Namebis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)
PubChem CID157297958
Molecular FormulaC18H32O8Ti
Molecular Weight424.31 g/mol
Exact Mass424.16
IUPAC Namebis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)
SMILESCCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4]
InChIInChI=1S/2C5H8O3.2C4H9O.Ti/c2*1-2-4(6)3-5(7)8;2*1-2-3-4-5;/h2*2-3H2,1H3,(H,7,8);2*2-4H2,1H3;/q;;2*-1;+4/p-2
InChIKeyBBOFUDCNAXULIV-UHFFFAOYSA-L
XLogP-1.50
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+) 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

tris(butan-1-olate);tin(4+);acetate
CID 170841293
magnesium;butan-1-olate;hydrogen carbonate
CID 159486437
3-oxotriacontanoate
CID 171037411
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
tetrakis(butan-1-olate);propan-2-one;zirconium(4+)
CID 173312366
bis(butan-1-olate);hafnium;bis(propan-2-one)
CID 159892483
sodium 3-oxooctadecanoate
CID 155047798
aluminum tris(3-oxohexadecanoate)
CID 157124635
aluminum tris(3-oxotridecanoate)
CID 23498356
decakis(butan-1-olate);tris(oxygen(2-));tetrakis(titanium(4+))
CID 53384475
strontium;hexakis(butan-1-olate);titanium(4+)
CID 161415283
barium(2+);hexakis(butan-1-olate);titanium(4+)
CID 159496938

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)?
The IUPAC name of bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+) (CID 157297958) is bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+).
What is the SMILES notation for bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)?
The canonical SMILES for bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+) is CCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].CCCC[O-].CCCC[O-].[Ti+4].
What is the InChIKey of bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)?
The InChIKey is BBOFUDCNAXULIV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H8O3.2C4H9O.Ti/c2*1-2-4(6)3-5(7)8;2*1-2-3-4-5;/h2*2-3H2,1H3,(H,7,8);2*2-4H2,1H3;/q;;2*-1;+4/p-2.
What are the key properties of bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+)?
bis(butan-1-olate);bis(3-oxopentanoate);titanium(4+) has a molecular weight of 424.31 g/mol, XLogP of -1.50, 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(3-oxopentanoate);titanium(4+) is sourced from PubChem (CID 157297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).