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CID 28157253

PubChem CID
28157253
Structure
CID 28157253_small.png
Molecular Formula
Status
Non-live
Molecular Weight
268.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28157253.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(3-cyclohexylpropanoylamino)hexanoate

2.1.2 InChI

InChI=1S/C15H27NO3/c17-14(11-10-13-7-3-1-4-8-13)16-12-6-2-5-9-15(18)19/h13H,1-12H2,(H,16,17)(H,18,19)/p-1

2.1.3 InChIKey

YTVPWZDZSROSKW-UHFFFAOYSA-M

2.1.4 SMILES

C1CCC(CC1)CCC(=O)NCCCCCC(=O)[O-]

2.2 Molecular Formula

C15H26NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.37 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
268.19126869 g/mol
Property Name
Monoisotopic Mass
Property Value
268.19126869 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
267
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
0
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