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[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] tetracosanoate

PubChem CID
165199647
Structure
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] tetracosanoate_small.png
Molecular Formula
Synonyms
TG 18:1_20:2_24:0
Molecular Weight
997.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-10-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] tetracosanoate.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

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] tetracosanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29,36,62H,4-16,18-19,21-25,28,30-35,37-61H2,1-3H3/b20-17-,29-26-,36-27-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

CXGPWNDKIGJMPE-VXTAUJBNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C65H120O6
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
997.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
27
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
61
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
996.90849154 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
996.90849154 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
71
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1190
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
3
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
1019.89771
Ionization Mode
positive
Retention Time
16.68
Top 5 Peaks

1019.898 100

651.5331 20.02

711.6269 20.02

737.6425 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1014.94232
Ionization Mode
positive
Retention Time
16.68
Top 5 Peaks

689.6444 100

715.66 100

629.5506 100

1014.942 10.01

997.9158 5.01

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6 Information Sources

CONTENTS