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[3-decanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-hexatriacont-25-enoate

PubChem CID
164305004
Structure
[3-decanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-hexatriacont-25-enoate_small.png
Molecular Formula
Synonyms
TG 10:0_18:3_36:1
Molecular Weight
1023.7 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
[3-decanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-hexatriacont-25-enoate.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-decanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-hexatriacont-25-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C67H122O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-15-12-9-6-3)73-67(70)61-58-55-52-49-47-45-42-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25-26,42,64H,4-7,9-10,12-16,18,20-22,24,27-41,43-63H2,1-3H3/b11-8-,19-17-,26-25-,42-23-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

JUBPPNQMVHOMPN-ONUPAXODSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C67H122O6
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
1023.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
27.4
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
62
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1022.92414161 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1022.92414161 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
1270
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
4
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
1045.91336
Ionization Mode
positive
Retention Time
16.58
Top 5 Peaks

1045.913 100

767.6895 20.02

873.7677 20.02

511.3767 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
1040.95797
Ionization Mode
positive
Retention Time
16.58
Top 5 Peaks

851.7852 100

745.707 100

489.3942 100

1040.958 10.01

1023.931 5.01

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6 Information Sources

CONTENTS