An official website of the United States government

[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

PubChem CID
138165176
Structure
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate_small.png
Molecular Formula
Molecular Weight
873.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[3-[(Z)-dodec-5-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.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)-dodec-5-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C57H92O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h7,10,13,16,19,21,23-28,30-31,33,35,37,40,54H,4-6,8-9,11-12,14-15,17-18,20,22,29,32,34,36,38-39,41-53H2,1-3H3/b10-7-,16-13-,21-19-,25-23-,26-24-,28-27+,31-30-,35-33-,40-37-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GXGWOPWRLMSVAQ-OKAJTYLASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/C=C/C=C\C=C/C=C\C=C/CC)COC(=O)CCC/C=C\CCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C57H92O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
873.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
19.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
47
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
872.68939065 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
872.68939065 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.9 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
63
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1330
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
9
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 2019.04.19)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
895.67916
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
8.38
Top 5 Peaks

895.6791 100

697.5173 20.02

585.3922 20.02

569.4547 20.02

Thumbnail
Thumbnail
2 of 2
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
890.72376
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
8.38
Top 5 Peaks

563.4102 100

547.4728 100

675.5353 100

890.7238 10.01

873.721 5.01

Thumbnail
Thumbnail

6 Information Sources

CONTENTS