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CID 20273969

PubChem CID
20273969
Structure
CID 20273969_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.40 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20273969.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethanamine;2-ethylhexan-1-ol;oxolan-2-one

2.1.2 InChI

InChI=1S/C8H18O.C4H6O2.C2H7N/c1-3-5-6-8(4-2)7-9;5-4-2-1-3-6-4;1-2-3/h8-9H,3-7H2,1-2H3;1-3H2;2-3H2,1H3

2.1.3 InChIKey

SGYRHCKWOBIESD-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(CC)CO.CCN.C1CC(=O)OC1

2.2 Molecular Formula

C14H31NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.40 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
261.23039385 g/mol
Property Name
Monoisotopic Mass
Property Value
261.23039385 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
123
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS