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[3-icosoxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

PubChem CID
164341302
Structure
[3-icosoxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate_small.png
Molecular Formula
Synonyms
TG O-20:0_14:1_18:0
Molecular Weight
847.4 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-icosoxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.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-icosoxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-34-31-29-25-23-20-17-14-11-8-5-2/h15,18,53H,4-14,16-17,19-52H2,1-3H3/b18-15-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MNJWWIJEODYJOD-SDXDJHTJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C55H106O5
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
847.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
23.6
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
53
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
846.80402648 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
846.80402648 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
61.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
871
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
1
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
869.79325
Ionization Mode
positive
Retention Time
15.67
Top 5 Peaks

869.7933 100

643.6006 20.02

585.5225 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
864.83785
Ionization Mode
positive
Retention Time
15.67
Top 5 Peaks

563.5399 100

621.6182 100

549.4879 30.03

847.8113 1

864.8378 1

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6 Information Sources

CONTENTS