bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)

C21H34O10Ti — CID 173122638

IUPACbis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
SMILESCCCC(=O)CC(=O)OOC(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/C9H16O4.2C6H10O3.Ti/c1-4-5-8(10)6-9(11)13-12-7(2)3;2*1-2-3-5(7)4-6(8)9;/h7H,4-6H2,1-3H3;2*2-4H2,1H3,(H,8,9);/q;;;+2/p-2
InChIKeyHASKUAXHCKKZQH-UHFFFAOYSA-L
MW494.36 g/mol
LogP0.62
Rot. Bonds14

About bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)

bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+) (PubChem CID 173122638) has the molecular formula C21H34O10Ti and a molecular weight of 494.36 g/mol. Its IUPAC name is bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+).

Molecular Properties

Compound Namebis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
PubChem CID173122638
Molecular FormulaC21H34O10Ti
Molecular Weight494.36 g/mol
Exact Mass494.16
IUPAC Namebis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
SMILESCCCC(=O)CC(=O)OOC(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/C9H16O4.2C6H10O3.Ti/c1-4-5-8(10)6-9(11)13-12-7(2)3;2*1-2-3-5(7)4-6(8)9;/h7H,4-6H2,1-3H3;2*2-4H2,1H3,(H,8,9);/q;;;+2/p-2
InChIKeyHASKUAXHCKKZQH-UHFFFAOYSA-L
XLogP0.62
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
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);bis(propan-1-ol);titanium(2+)
CID 87950261
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
CID 87950132
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)
CID 159901884
2-methylpropyl 3-oxohexanoate
CID 162232006

Frequently Asked Questions

What is the IUPAC name of bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)?
The IUPAC name of bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+) (CID 173122638) is bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+).
What is the SMILES notation for bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)?
The canonical SMILES for bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+) is CCCC(=O)CC(=O)OOC(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2].
What is the InChIKey of bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)?
The InChIKey is HASKUAXHCKKZQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16O4.2C6H10O3.Ti/c1-4-5-8(10)6-9(11)13-12-7(2)3;2*1-2-3-5(7)4-6(8)9;/h7H,4-6H2,1-3H3;2*2-4H2,1H3,(H,8,9);/q;;;+2/p-2.
What are the key properties of bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)?
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+) has a molecular weight of 494.36 g/mol, XLogP of 0.62, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+) is sourced from PubChem (CID 173122638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).