bis(2-hydroperoxypropane);oxotitanium;dihydrochloride

C6H18Cl2O5Ti — CID 88685018

IUPACbis(2-hydroperoxypropane);oxotitanium;dihydrochloride
SMILESCC(C)OO.CC(C)OO.Cl.Cl.O=[Ti]
InChIInChI=1S/2C3H8O2.2ClH.O.Ti/c2*1-3(2)5-4;;;;/h2*3-4H,1-2H3;2*1H;;
InChIKeyXGRMNQLIZGAMTQ-UHFFFAOYSA-N
MW288.98 g/mol
LogP2.49
Rot. Bonds2

About bis(2-hydroperoxypropane);oxotitanium;dihydrochloride

bis(2-hydroperoxypropane);oxotitanium;dihydrochloride (PubChem CID 88685018) has the molecular formula C6H18Cl2O5Ti and a molecular weight of 288.98 g/mol. Its IUPAC name is bis(2-hydroperoxypropane);oxotitanium;dihydrochloride.

Molecular Properties

Compound Namebis(2-hydroperoxypropane);oxotitanium;dihydrochloride
PubChem CID88685018
Molecular FormulaC6H18Cl2O5Ti
Molecular Weight288.98 g/mol
Exact Mass288.00
IUPAC Namebis(2-hydroperoxypropane);oxotitanium;dihydrochloride
SMILESCC(C)OO.CC(C)OO.Cl.Cl.O=[Ti]
InChIInChI=1S/2C3H8O2.2ClH.O.Ti/c2*1-3(2)5-4;;;;/h2*3-4H,1-2H3;2*1H;;
InChIKeyXGRMNQLIZGAMTQ-UHFFFAOYSA-N
XLogP2.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.98
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroperoxypropane);oxotitanium;dihydrochloride?
The IUPAC name of bis(2-hydroperoxypropane);oxotitanium;dihydrochloride (CID 88685018) is bis(2-hydroperoxypropane);oxotitanium;dihydrochloride.
What is the SMILES notation for bis(2-hydroperoxypropane);oxotitanium;dihydrochloride?
The canonical SMILES for bis(2-hydroperoxypropane);oxotitanium;dihydrochloride is CC(C)OO.CC(C)OO.Cl.Cl.O=[Ti].
What is the InChIKey of bis(2-hydroperoxypropane);oxotitanium;dihydrochloride?
The InChIKey is XGRMNQLIZGAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O2.2ClH.O.Ti/c2*1-3(2)5-4;;;;/h2*3-4H,1-2H3;2*1H;;.
What are the key properties of bis(2-hydroperoxypropane);oxotitanium;dihydrochloride?
bis(2-hydroperoxypropane);oxotitanium;dihydrochloride has a molecular weight of 288.98 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroperoxypropane);oxotitanium;dihydrochloride is sourced from PubChem (CID 88685018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).