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CID 54510673

PubChem CID
54510673
Structure
CID 54510673_small.png
Molecular Formula
Status
Non-live
Molecular Weight
132.22 g/mol
Dates
  • Create:
    2011-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 54510673.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(114C)ethylhexan-1-ol

2.1.2 InChI

InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i4+2

2.1.3 InChIKey

YIWUKEYIRIRTPP-DOMIDYPGSA-N

2.1.4 SMILES

CCCCC(CO)[14CH2]C

2.2 Molecular Formula

C8H18O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
132.22 g/mol
Property Name
XLogP3
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
132.13900718 g/mol
Property Name
Monoisotopic Mass
Property Value
132.13900718 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
9
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
52.5
Property Name
Isotope Atom Count
Property Value
1
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