tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)

C22H32O18Ti — CID 159768300

IUPACtetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)
SMILESCC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)OOC(C)C.CC(=O)OOC(C)C.[Ti+4]
InChIInChI=1S/2C5H10O3.4C3H4O3.Ti/c2*1-4(2)7-8-5(3)6;4*1-2(4)3(5)6;/h2*4H,1-3H3;4*1H3,(H,5,6);/q;;;;;;+4/p-4
InChIKeyNFUCMGUFGYPMQL-UHFFFAOYSA-J
MW632.35 g/mol
LogP-4.92
Rot. Bonds8

About tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)

tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+) (PubChem CID 159768300) has the molecular formula C22H32O18Ti and a molecular weight of 632.35 g/mol. Its IUPAC name is tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)
PubChem CID159768300
Molecular FormulaC22H32O18Ti
Molecular Weight632.35 g/mol
Exact Mass632.11
IUPAC Nametetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)
SMILESCC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)OOC(C)C.CC(=O)OOC(C)C.[Ti+4]
InChIInChI=1S/2C5H10O3.4C3H4O3.Ti/c2*1-4(2)7-8-5(3)6;4*1-2(4)3(5)6;/h2*4H,1-3H3;4*1H3,(H,5,6);/q;;;;;;+4/p-4
InChIKeyNFUCMGUFGYPMQL-UHFFFAOYSA-J
XLogP-4.92
TPSA299.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.35
LogP ≤ 5-4.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

1-chloropropan-2-yl ethaneperoxoate
CID 87996667
cesium 2-oxopropanoate
CID 23676701
2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347
zinc;2-oxopropanoate;trihydrate
CID 18364061
calcium;2-oxopropanoate;trihydrate
CID 18324280
bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
CID 158036087
2,3-bis(acetylperoxy)butanedioic acid
CID 174892371
bis(propan-2-yl 2-methylpropaneperoxoate);zirconium
CID 88861451
carbonic acid;2-propan-2-ylperoxypropane
CID 87099800
2-oxopropanoate;oxygen(2-);vanadium(4+);acetate
CID 53371459
bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
acetyl ethaneperoxoate;propan-2-one
CID 21225532

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)?
The IUPAC name of tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+) (CID 159768300) is tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+).
What is the SMILES notation for tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)?
The canonical SMILES for tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+) is CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].CC(=O)OOC(C)C.CC(=O)OOC(C)C.[Ti+4].
What is the InChIKey of tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)?
The InChIKey is NFUCMGUFGYPMQL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C5H10O3.4C3H4O3.Ti/c2*1-4(2)7-8-5(3)6;4*1-2(4)3(5)6;/h2*4H,1-3H3;4*1H3,(H,5,6);/q;;;;;;+4/p-4.
What are the key properties of tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)?
tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+) has a molecular weight of 632.35 g/mol, XLogP of -4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+) is sourced from PubChem (CID 159768300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).