An official website of the United States government

CID 22496755

PubChem CID
22496755
Structure
CID 22496755_small.png
Molecular Formula
Status
Non-live
Molecular Weight
344.74 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22496755.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

chlorotitanium(3+);2-methylbutan-1-olate

2.1.2 InChI

InChI=1S/3C5H11O.ClH.Ti/c3*1-3-5(2)4-6;;/h3*5H,3-4H2,1-2H3;1H;/q3*-1;;+4/p-1

2.1.3 InChIKey

UDFWRHDLBKNHNP-UHFFFAOYSA-M

2.1.4 SMILES

CCC(C)C[O-].CCC(C)C[O-].CCC(C)C[O-].Cl[Ti+3]

2.2 Molecular Formula

C15H33ClO3Ti

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.74 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
344.1597633 g/mol
Property Name
Monoisotopic Mass
Property Value
344.1597633 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
29.1
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS