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CID 22152180

PubChem CID
22152180
Structure
CID 22152180_small.png
Molecular Formula
Status
Non-live
Molecular Weight
707.7 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22152180.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dioxido(oxo)titanium;2-ethylhexan-1-ol;propane;titanium

2.1.2 InChI

InChI=1S/4C8H18O.C3H7.3O.2Ti/c4*1-3-5-6-8(4-2)7-9;1-3-2;;;;;/h4*8-9H,3-7H2,1-2H3;3H,1-2H3;;;;;/q;;;;-1;;2*-1;;

2.1.3 InChIKey

NMHHFNBVQAILPP-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(CC)CO.CCCCC(CC)CO.CCCCC(CC)CO.CCCCC(CC)CO.C[CH-]C.[O-][Ti](=O)[O-].[Ti]

2.2 Molecular Formula

C35H79O7Ti2-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
707.7 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
20
Property Name
Exact Mass
Property Value
707.478461 g/mol
Property Name
Monoisotopic Mass
Property Value
707.478461 g/mol
Property Name
Topological Polar Surface Area
Property Value
144 A^2
Property Name
Heavy Atom Count
Property Value
44
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
315
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
7
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS