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

C18H34O8Ti — CID 87950261

IUPACbis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCO.CCCO.[Ti+2]
InChIInChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-2-3-5(7)4-6(8)9;2*1-2-3-4;/h2*2-4H2,1H3,(H,8,9);2*4H,2-3H2,1H3;/q;;;;+2/p-2
InChIKeyASDHVOKDEJEOBM-UHFFFAOYSA-L
MW426.33 g/mol
LogP-0.23
Rot. Bonds10

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

bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+) (PubChem CID 87950261) has the molecular formula C18H34O8Ti and a molecular weight of 426.33 g/mol. Its IUPAC name is bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+).

Molecular Properties

Compound Namebis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
PubChem CID87950261
Molecular FormulaC18H34O8Ti
Molecular Weight426.33 g/mol
Exact Mass426.17
IUPAC Namebis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCO.CCCO.[Ti+2]
InChIInChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-2-3-5(7)4-6(8)9;2*1-2-3-4;/h2*2-4H2,1H3,(H,8,9);2*4H,2-3H2,1H3;/q;;;;+2/p-2
InChIKeyASDHVOKDEJEOBM-UHFFFAOYSA-L
XLogP-0.23
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 159943529
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CID 90449148
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
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CID 159768713
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
CID 87950132
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CID 175425812

Frequently Asked Questions

What is the IUPAC name of bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)?
The IUPAC name of bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+) (CID 87950261) is bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+).
What is the SMILES notation for bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)?
The canonical SMILES for bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCO.CCCO.[Ti+2].
What is the InChIKey of bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)?
The InChIKey is ASDHVOKDEJEOBM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-2-3-5(7)4-6(8)9;2*1-2-3-4;/h2*2-4H2,1H3,(H,8,9);2*4H,2-3H2,1H3;/q;;;;+2/p-2.
What are the key properties of bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)?
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+) has a molecular weight of 426.33 g/mol, XLogP of -0.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+) is sourced from PubChem (CID 87950261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).