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[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate

PubChem CID
165278425
Structure
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate_small.png
Molecular Formula
Synonyms
TG 16:1_20:1_28:0
Molecular Weight
1027.7 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
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate.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-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,64H,4-20,22-23,25,27,29-63H2,1-3H3/b24-21-,28-26-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PZAQKGLQEXNMTH-AWOVZMASSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C67H126O6
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
1027.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
28.7
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
64
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1026.95544173 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1026.95544173 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
73
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1180
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
2
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
1049.94466
Ionization Mode
positive
Retention Time
17.52
Top 5 Peaks

1049.945 100

625.5175 20.02

795.7208 20.02

739.6582 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1044.98927
Ionization Mode
positive
Retention Time
17.52
Top 5 Peaks

603.535 100

717.6757 100

773.7383 100

1044.989 10.01

1027.963 5.01

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6 Information Sources

CONTENTS