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CID 23188842

PubChem CID
23188842
Structure
CID 23188842_small.png
Molecular Formula
Status
Non-live
Molecular Weight
618.9 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23188842.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dialuminum;2-ethylhexan-1-olate;propan-2-olate

2.1.2 InChI

InChI=1S/3C8H17O.3C3H7O.2Al/c3*1-3-5-6-8(4-2)7-9;3*1-3(2)4;;/h3*8H,3-7H2,1-2H3;3*3H,1-2H3;;/q6*-1;2*+3

2.1.3 InChIKey

WNMJLCROMKSFCY-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Al+3].[Al+3]

2.2 Molecular Formula

C33H72Al2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
618.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
15
Property Name
Exact Mass
Property Value
618.495967 g/mol
Property Name
Monoisotopic Mass
Property Value
618.495967 g/mol
Property Name
Topological Polar Surface Area
Property Value
138 A^2
Property Name
Heavy Atom Count
Property Value
41
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
63.3
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
8
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS