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CID 18615440

PubChem CID
18615440
Structure
CID 18615440_small.png
Molecular Formula
Status
Non-live
Molecular Weight
871.3 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18615440.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-olate;molybdenum

2.1.2 InChI

InChI=1S/6C8H17O.Mo/c6*1-3-5-6-8(4-2)7-9;/h6*8H,3-7H2,1-2H3;/q6*-1;

2.1.3 InChIKey

DRNRNXRPCZFIAH-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].[Mo]

2.2 Molecular Formula

C48H102MoO6-6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
871.3 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
30
Property Name
Exact Mass
Property Value
872.673045 g/mol
Property Name
Monoisotopic Mass
Property Value
872.673045 g/mol
Property Name
Topological Polar Surface Area
Property Value
138 A^2
Property Name
Heavy Atom Count
Property Value
55
Property Name
Formal Charge
Property Value
-6
Property Name
Complexity
Property Value
52.5
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
6
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