CID 159166173
PubChem CID
159166173
Structure
Molecular Formula
Status
Non-live
Molecular Weight
444.6 g/mol
Dates
- Create:2021-12-03
Chemical Structure Depiction
sodium;octadecanoate;2-phenoxyethanol
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
KLCFWWCFQANPDC-UHFFFAOYSA-M
CCCCCCCCCCCCCCCCCC(=O)[O-].C1=CC=C(C=C1)OCCO.[Na+]
C26H45NaO4
Property Name
Property Value
Reference
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
Old substance
CONTENTS