1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

docosanoic acid;propane-1,2,3-triol

2.1.2 InChI

InChI=1S/C22H44O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3-6H,1-2H2

2.1.3 InChI Key

BYNVYIUJKRRNNC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O.C(C(CO)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 99880-64-5

2. Docosanoic Acid;propane-1,2,3-triol

3. 1,2,3-propanetriol, Homopolymer, Monodocosanoate

4. 446021-95-0

5. Behenic Acid Glycerol

6. Kemester 6500

7. Unii-r8wth25ys2

8. R8wth25ys2

9. Schembl49683

10. Cs-b0798

11. Hy-20349

12. Docosanoic Acid, Diester With 1,2,3-propanetriol

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₅₂O₅
Molecular Weight	432.7 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	22
Exact Mass	432.38147475 g/mol
Monoisotopic Mass	432.38147475 g/mol
Topological Polar Surface Area	98 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	276
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Docosanoic Acid;Propane-1,2,3-Triol