14,16-Nonacosanedione
PubChem CID
54125969
Structure
Molecular Formula
Synonyms
- 14,16-Nonacosanedione
- nonacosane-14,16-dione
- G6QCE4K90Z
- 72089-30-6
- UNII-G6QCE4K90Z
Molecular Weight
436.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2011-12-04
- Modify:2024-12-28
Description
14,16-Nonacosanedione is a beta-diketone.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
nonacosane-14,16-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C29H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27-29(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NQZGLLKWZNPQIZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C29H56O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
436.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.3
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
436.42803102 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
436.42803102 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
34.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
352
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
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 2021.10.14)
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.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Membrane
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NQZGLLKWZNPQIZ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/14,16-Nonacosanedionehttps://commonchemistry.cas.org/detail?cas_rn=72089-30-6
- ChemIDplusNonacosane-14,16-dionehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0072089306ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox14,16-Nonacosanedionehttps://comptox.epa.gov/dashboard/DTXSID901314728CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingNONACOSANE-14,16-DIONEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/G6QCE4K90Z
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing14,16-Nonacosanedionehttp://www.hmdb.ca/metabolites/HMDB0035234
- ChEBI14,16-Nonacosanedionehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:172678
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench14,16-Nonacosanedionehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46885
- Springer Nature
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389068450https://pubchem.ncbi.nlm.nih.gov/substance/389068450
CONTENTS