bis(propan-2-yl 3-oxobutaneperoxoate);titanium

C14H24O8Ti — CID 87089765

IUPACbis(propan-2-yl 3-oxobutaneperoxoate);titanium
SMILESCC(=O)CC(=O)OOC(C)C.CC(=O)CC(=O)OOC(C)C.[Ti]
InChIInChI=1S/2C7H12O4.Ti/c2*1-5(2)10-11-7(9)4-6(3)8;/h2*5H,4H2,1-3H3;
InChIKeyQLIOMJUVNTYUMC-UHFFFAOYSA-N
MW368.21 g/mol
LogP1.69
Rot. Bonds8

About bis(propan-2-yl 3-oxobutaneperoxoate);titanium

bis(propan-2-yl 3-oxobutaneperoxoate);titanium (PubChem CID 87089765) has the molecular formula C14H24O8Ti and a molecular weight of 368.21 g/mol. Its IUPAC name is bis(propan-2-yl 3-oxobutaneperoxoate);titanium.

Molecular Properties

Compound Namebis(propan-2-yl 3-oxobutaneperoxoate);titanium
PubChem CID87089765
Molecular FormulaC14H24O8Ti
Molecular Weight368.21 g/mol
Exact Mass368.10
IUPAC Namebis(propan-2-yl 3-oxobutaneperoxoate);titanium
SMILESCC(=O)CC(=O)OOC(C)C.CC(=O)CC(=O)OOC(C)C.[Ti]
InChIInChI=1S/2C7H12O4.Ti/c2*1-5(2)10-11-7(9)4-6(3)8;/h2*5H,4H2,1-3H3;
InChIKeyQLIOMJUVNTYUMC-UHFFFAOYSA-N
XLogP1.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(butan-2-yl 3-oxobutaneperoxoate);titanium
CID 159822417
propan-2-yl 2-acetamidoethaneperoxoate
CID 160931805
bis((2-oxo-2-propan-2-ylperoxyethyl) acetate);titanium
CID 158036087
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
1-silylethyl 3-oxobutanoate
CID 175146910
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
3-oxobutanoyl 3-oxobutanoate
CID 18751461
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
CID 174928677

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yl 3-oxobutaneperoxoate);titanium?
The IUPAC name of bis(propan-2-yl 3-oxobutaneperoxoate);titanium (CID 87089765) is bis(propan-2-yl 3-oxobutaneperoxoate);titanium.
What is the SMILES notation for bis(propan-2-yl 3-oxobutaneperoxoate);titanium?
The canonical SMILES for bis(propan-2-yl 3-oxobutaneperoxoate);titanium is CC(=O)CC(=O)OOC(C)C.CC(=O)CC(=O)OOC(C)C.[Ti].
What is the InChIKey of bis(propan-2-yl 3-oxobutaneperoxoate);titanium?
The InChIKey is QLIOMJUVNTYUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O4.Ti/c2*1-5(2)10-11-7(9)4-6(3)8;/h2*5H,4H2,1-3H3;.
What are the key properties of bis(propan-2-yl 3-oxobutaneperoxoate);titanium?
bis(propan-2-yl 3-oxobutaneperoxoate);titanium has a molecular weight of 368.21 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yl 3-oxobutaneperoxoate);titanium is sourced from PubChem (CID 87089765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).