Hexadecyl pentacosanoate
PubChem CID
42607330
Structure
Molecular Formula
Synonyms
- hexadecyl pentacosanoate
- WE(16:0/25:0)
- RKQZBMBKAGLDEB-UHFFFAOYSA-N
- LMFA07010008
Molecular Weight
607.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-06-10
- Modify:2025-01-25
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
hexadecyl pentacosanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C41H82O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41(42)43-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RKQZBMBKAGLDEB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C41H82O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
607.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
20.1
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
39
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
606.63148185 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
606.63148185 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
502
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
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 2010.01.29)
Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RKQZBMBKAGLDEB-UHFFFAOYSA-N
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbenchhexadecyl pentacosanoatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3653
- Wikidatahexadecyl pentacosanoatehttps://www.wikidata.org/wiki/Q113534933
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 484564855https://pubchem.ncbi.nlm.nih.gov/substance/484564855
CONTENTS