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CID 159189801

PubChem CID
159189801
Structure
CID 159189801_small.png
Molecular Formula
Status
Non-live
Molecular Weight
446.7 g/mol
Dates
  • Create:
    2021-12-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 159189801.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;dec-1-ene;octadecanoate

2.1.2 InChI

InChI=1S/C18H36O2.C10H20.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-10-8-6-4-2;/h2-17H2,1H3,(H,19,20);3H,1,4-10H2,2H3;/q;;+1/p-1

2.1.3 InChIKey

KNYFABUAAHTZJA-UHFFFAOYSA-M

2.1.4 SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCC=C.[Na+]

2.2 Molecular Formula

C28H55NaO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.7 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
23
Property Name
Exact Mass
Property Value
446.40997527 g/mol
Property Name
Monoisotopic Mass
Property Value
446.40997527 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
272
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS