An official website of the United States government

(1-hydroxy-3-propanoyloxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate

PubChem CID
138157763
Structure
(1-hydroxy-3-propanoyloxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate_small.png
Molecular Formula
Molecular Weight
438.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1-hydroxy-3-propanoyloxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-hydroxy-3-propanoyloxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C26H46O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)31-24(22-27)23-30-25(28)4-2/h8-9,11-12,24,27H,3-7,10,13-23H2,1-2H3/b9-8-,12-11-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GACQILUUOBVMSH-MURFETPASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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

2.2 Molecular Formula

C26H46O5
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
438.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
23
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
438.33452456 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
438.33452456 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
72.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
484
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
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 2019.04.19)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
456.36889
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
3.33
Top 5 Peaks

365.3056 100

131.071 100

421.3556 40.04

456.3689 10.01

439.3661 5.01

Thumbnail
Thumbnail

6 Information Sources

CONTENTS