1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(carboxymethyl)-3-hydroxypentanedioic acid;octadecanoic acid;propane-1,2,3-triol

2.1.2 InChI

InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2

2.1.3 InChI Key

HFJHNGKIVAKCIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)O.C(C(CO)O)O.C(C(=O)O)C(CC(=O)O)(CC(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55840-13-6

2. Stearyl Monoglyceridyl Citrate

3. 3-(carboxymethyl)-3-hydroxypentanedioic Acid;octadecanoic Acid;propane-1,2,3-triol

4. Monostearin Citrate

5. Acidan

6. Glycerol Stearate Citrate

7. Axol Lc

8. Sunsoft 621b

9. Acidan N 12

10. Poem K 30

11. Glycerin Monostearate Citrate

12. Einecs 259-855-5

13. Unii-wh8t92a065

14. Chebi:176146

15. Wh8t92a065

16. 1,2,3-propanetriol Monooctadecanoate 1,2,3-propanetricarboxylate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₅₄O₁₂
Molecular Weight	582.7 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	24
Exact Mass	582.36152715 g/mol
Monoisotopic Mass	582.36152715 g/mol
Topological Polar Surface Area	230 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	443
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	3

Monostearin Citrate

Monostearin Citrate

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