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[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonanoyloxypropyl] pentatriacontanoate

PubChem CID
164418871
Structure
[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonanoyloxypropyl] pentatriacontanoate_small.png
Molecular Formula
Synonyms
TG 9:0_22:2_35:0
Molecular Weight
1055.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonanoyloxypropyl] pentatriacontanoate.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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonanoyloxypropyl] pentatriacontanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C69H130O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-15-12-9-6-3)75-69(72)63-60-57-54-52-50-48-46-44-41-27-25-23-21-19-17-14-11-8-5-2/h17,19,23,25,66H,4-16,18,20-22,24,26-65H2,1-3H3/b19-17-,25-23-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SJDCACVYFXPQDO-BRBBRKRXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C69H130O6
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
1055.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
30.1
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
66
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1054.98674186 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1054.98674186 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
75
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1210
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
1077.97596
Ionization Mode
positive
Retention Time
17.59
Top 5 Peaks

1077.976 100

741.6739 20.02

919.8459 20.02

555.4393 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1073.02057
Ionization Mode
positive
Retention Time
17.59
Top 5 Peaks

897.8634 100

719.6914 100

533.4568 100

1073.021 10.01

1055.994 5.01

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6 Information Sources

CONTENTS