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[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate

PubChem CID
164249661
Structure
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate_small.png
Molecular Formula
Synonyms
TG 14:1_17:1_27:0
Molecular Weight
943.6 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-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate.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-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-36-25-23-20-17-14-11-8-5-2/h15,18,23,25,58H,4-14,16-17,19-22,24,26-57H2,1-3H3/b18-15-,25-23-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FODBLEVZDFWJDJ-RAOUGZJESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C61H114O6
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
943.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
25.5
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
58
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
942.86154135 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
942.86154135 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
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1080
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
965.85076
Ionization Mode
positive
Retention Time
16.04
Top 5 Peaks

965.8508 100

555.4392 20.02

697.6112 20.02

739.6581 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
960.89537
Ionization Mode
positive
Retention Time
16.04
Top 5 Peaks

675.6287 100

533.4567 100

717.6757 100

960.8954 10.01

943.8688 5.01

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6 Information Sources

CONTENTS