An official website of the United States government

CID 147346543

PubChem CID
147346543
Structure
CID 147346543_small.png
Molecular Formula
Status
Non-live
Molecular Weight
111.20 g/mol
Dates
  • Create:
    2020-08-12

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 147346543.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-2-methylcyclohexane

2.1.2 InChI

InChI=1S/C8H15/c1-7-5-3-4-6-8(7)2/h7-8H,1,3-6H2,2H3/q+1

2.1.3 InChIKey

DENRIJASJNQIBM-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCCC1[CH2+]

2.2 Molecular Formula

C8H15+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
111.20 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
111.117375478 g/mol
Property Name
Monoisotopic Mass
Property Value
111.117375478 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
8
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
66.4
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
2
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