Methyl Docosa-13,16,19-trienoate
PubChem CID
4599240
Structure
Molecular Formula
Synonyms
- Methyl Docosa-13,16,19-trienoate
- 108698-01-7
- cis-13,16,19-Docosatrienoic acid methyl ester
- DTXSID80404729
- RXNIYBHTXVTSAK-UHFFFAOYSA-N
Molecular Weight
348.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-09-16
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
methyl docosa-13,16,19-trienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11H,3,6,9,12-22H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RXNIYBHTXVTSAK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C23H40O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
108698-01-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
348.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.4
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
348.302830514 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
348.302830514 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
366
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
3
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 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RXNIYBHTXVTSAK-UHFFFAOYSA-N
- EPA DSSToxMethyl Docosa-13,16,19-trienoatehttps://comptox.epa.gov/dashboard/DTXSID80404729
- WikidataMethyl Docosa-13,16,19-trienoatehttps://www.wikidata.org/wiki/Q82209045
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 395891241https://pubchem.ncbi.nlm.nih.gov/substance/395891241
CONTENTS