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CID 28306952

PubChem CID
28306952
Structure
CID 28306952_small.png
Molecular Formula
Status
Non-live
Molecular Weight
174.26 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28306952.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-butan-2-yl]-(3-ethoxy-3-oxopropyl)azanium

2.1.2 InChI

InChI=1S/C9H19NO2/c1-4-8(3)10-7-6-9(11)12-5-2/h8,10H,4-7H2,1-3H3/p+1/t8-/m1/s1

2.1.3 InChIKey

QYLZGYGTVCVQMC-MRVPVSSYSA-O

2.1.4 SMILES

CC[C@@H](C)[NH2+]CCC(=O)OCC

2.2 Molecular Formula

C9H20NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
174.26 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
174.149403881 g/mol
Property Name
Monoisotopic Mass
Property Value
174.149403881 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.9 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
126
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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