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CID 17997370

PubChem CID
17997370
Structure
CID 17997370_small.png
Molecular Formula
Status
Non-live
Molecular Weight
454.6 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 17997370.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-olate;oxovanadium(2+)

2.1.2 InChI

InChI=1S/3C8H17O.O.V/c3*1-3-5-6-8(4-2)7-9;;/h3*8H,3-7H2,1-2H3;;/q3*-1;;+2

2.1.3 InChIKey

QKAQLQGDQHMJJC-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].O=[V+2]

2.2 Molecular Formula

C24H51O4V-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
15
Property Name
Exact Mass
Property Value
454.322693 g/mol
Property Name
Monoisotopic Mass
Property Value
454.322693 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
54.5
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