bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium

C14H24O10Ti — CID 158036087

IUPACbis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
SMILESCC(=O)OCC(=O)OOC(C)C.CC(=O)OCC(=O)OOC(C)C.[Ti]
InChIInChI=1S/2C7H12O5.Ti/c2*1-5(2)11-12-7(9)4-10-6(3)8;/h2*5H,4H2,1-3H3;
InChIKeyFHTKCMLKJBUHMQ-UHFFFAOYSA-N
MW400.20 g/mol
LogP0.86
Rot. Bonds8

About bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium

bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium (PubChem CID 158036087) has the molecular formula C14H24O10Ti and a molecular weight of 400.20 g/mol. Its IUPAC name is bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium.

Molecular Properties

Compound Namebis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
PubChem CID158036087
Molecular FormulaC14H24O10Ti
Molecular Weight400.20 g/mol
Exact Mass400.08
IUPAC Namebis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
SMILESCC(=O)OCC(=O)OOC(C)C.CC(=O)OCC(=O)OOC(C)C.[Ti]
InChIInChI=1S/2C7H12O5.Ti/c2*1-5(2)11-12-7(9)4-10-6(3)8;/h2*5H,4H2,1-3H3;
InChIKeyFHTKCMLKJBUHMQ-UHFFFAOYSA-N
XLogP0.86
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium 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

bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
propan-2-yl 2-acetamidoethaneperoxoate
CID 160931805
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
bis(propan-2-yl 2-methylpropaneperoxoate);zirconium
CID 88861451
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
CID 87957494
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097
[2-(2-acetyloxyacetyl)oxyphenyl] 2-acetyloxyacetate
CID 91701441
tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)
CID 159768300
2-methylpropyl propan-2-yloxy carbonate
CID 150489292
acetyloxymethylsulfanylmethoxymethylsulfanylmethyl acetate
CID 19748395

Frequently Asked Questions

What is the IUPAC name of bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium?
The IUPAC name of bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium (CID 158036087) is bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium.
What is the SMILES notation for bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium?
The canonical SMILES for bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium is CC(=O)OCC(=O)OOC(C)C.CC(=O)OCC(=O)OOC(C)C.[Ti].
What is the InChIKey of bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium?
The InChIKey is FHTKCMLKJBUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O5.Ti/c2*1-5(2)11-12-7(9)4-10-6(3)8;/h2*5H,4H2,1-3H3;.
What are the key properties of bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium?
bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium has a molecular weight of 400.20 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium is sourced from PubChem (CID 158036087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).