An official website of the United States government

CID 600746

PubChem CID
600746
Structure
CID 600746_small.png
Molecular Formula
Status
Non-live
Molecular Weight
122.21 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 600746.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3,5-trimethylcyclohexane

2.1.2 InChI

InChI=1S/C9H14/c1-7-4-8(2)6-9(3)5-7/h4-5,8H,6H2,1-3H3/q-4

2.1.3 InChIKey

WDGALCWORJUICZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1C[C-]([CH-][C-]([CH-]1)C)C

2.2 Molecular Formula

C9H14-4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
122.21 g/mol
Property Name
XLogP3-AA
Property Value
4
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
0
Property Name
Exact Mass
Property Value
122.109550447 g/mol
Property Name
Monoisotopic Mass
Property Value
122.109550447 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
9
Property Name
Formal Charge
Property Value
-4
Property Name
Complexity
Property Value
86
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
1
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS