An official website of the United States government

[3-dodecanoyloxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

PubChem CID
164486473
Structure
[3-dodecanoyloxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate_small.png
Molecular Formula
Synonyms
TG 12:0_21:2_24:3
Molecular Weight
923.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[3-dodecanoyloxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-dodecanoyloxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C60H106O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-33-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-32-28-26-24-22-20-17-14-11-8-5-2/h20-23,26-29,31,33,57H,4-19,24-25,30,32,34-56H2,1-3H3/b22-20-,23-21-,28-26-,29-27-,33-31-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YEUUATICJWSMMR-MGHASMIJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C60H106O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
923.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
22.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
54
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
922.79894110 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
922.79894110 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1200
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
945.78816
Ionization Mode
positive
Retention Time
14.78
Top 5 Peaks

945.7881 100

623.5017 20.02

745.6112 20.02

583.4705 20.02

Thumbnail
Thumbnail
2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
940.83277
Ionization Mode
positive
Retention Time
14.78
Top 5 Peaks

601.5192 100

723.6287 100

561.4879 100

940.8328 10.01

923.8062 5.01

Thumbnail
Thumbnail

6 Information Sources

CONTENTS