bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)

C20H38O8Ti — CID 87233903

IUPACbis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
SMILESCC(C)CO.CC(C)CO.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C6H10O3.2C4H10O.Ti/c2*1-2-3-5(7)4-6(8)9;2*1-4(2)3-5;/h2*2-4H2,1H3,(H,8,9);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2
InChIKeyQEUGIENFZFELJB-UHFFFAOYSA-L
MW454.38 g/mol
LogP0.26
Rot. Bonds10

About bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)

bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+) (PubChem CID 87233903) has the molecular formula C20H38O8Ti and a molecular weight of 454.38 g/mol. Its IUPAC name is bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+).

Molecular Properties

Compound Namebis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
PubChem CID87233903
Molecular FormulaC20H38O8Ti
Molecular Weight454.38 g/mol
Exact Mass454.20
IUPAC Namebis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
SMILESCC(C)CO.CC(C)CO.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C6H10O3.2C4H10O.Ti/c2*1-2-3-5(7)4-6(8)9;2*1-4(2)3-5;/h2*2-4H2,1H3,(H,8,9);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2
InChIKeyQEUGIENFZFELJB-UHFFFAOYSA-L
XLogP0.26
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-methylpropan-1-ol);bis(3-oxohexanoate);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

2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
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
bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
CID 87950132
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
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
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)?
The IUPAC name of bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+) (CID 87233903) is bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+).
What is the SMILES notation for bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)?
The canonical SMILES for bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+) is CC(C)CO.CC(C)CO.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2].
What is the InChIKey of bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)?
The InChIKey is QEUGIENFZFELJB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.2C4H10O.Ti/c2*1-2-3-5(7)4-6(8)9;2*1-4(2)3-5;/h2*2-4H2,1H3,(H,8,9);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2.
What are the key properties of bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)?
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+) has a molecular weight of 454.38 g/mol, XLogP of 0.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+) is sourced from PubChem (CID 87233903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).