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CID 21918054

PubChem CID
21918054
Structure
CID 21918054_small.png
Molecular Formula
Status
Non-live
Molecular Weight
2663.5 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21918054.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-olate;octane;titanium(4+)

2.1.2 InChI

InChI=1S/4C8H17O.16C8H17.7Ti/c4*1-3-5-6-8(4-2)7-9;16*1-3-5-7-8-6-4-2;;;;;;;/h4*8H,3-7H2,1-2H3;16*1,3-8H2,2H3;;;;;;;/q20*-1;7*+4

2.1.3 InChIKey

QLFMIMBTTYXRTL-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCCCC[CH2-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]

2.2 Molecular Formula

C160H340O4Ti7+8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
2663.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Property Name
Rotatable Bond Count
Property Value
100
Property Name
Exact Mass
Property Value
2663.279109 g/mol
Property Name
Monoisotopic Mass
Property Value
2662.275754 g/mol
Property Name
Topological Polar Surface Area
Property Value
92.2 A^2
Property Name
Heavy Atom Count
Property Value
171
Property Name
Formal Charge
Property Value
8
Property Name
Complexity
Property Value
231
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
4
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
27
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

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