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CID 159166173

PubChem CID
159166173
Structure
CID 159166173_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.6 g/mol
Dates
  • Create:
    2021-12-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 159166173.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;octadecanoate;2-phenoxyethanol

2.1.2 InChI

InChI=1S/C18H36O2.C8H10O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-6-7-10-8-4-2-1-3-5-8;/h2-17H2,1H3,(H,19,20);1-5,9H,6-7H2;/q;;+1/p-1

2.1.3 InChIKey

KLCFWWCFQANPDC-UHFFFAOYSA-M

2.1.4 SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].C1=CC=C(C=C1)OCCO.[Na+]

2.2 Molecular Formula

C26H45NaO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
19
Property Name
Exact Mass
Property Value
444.32155419 g/mol
Property Name
Monoisotopic Mass
Property Value
444.32155419 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.6 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
285
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