2,3,5,8-Tetramethyldecane
PubChem CID
545611
Structure
Molecular Formula
Synonyms
- 2,3,5,8-Tetramethyldecane
- Decane, 2,3,5,8-tetramethyl-
- 192823-15-7
- 2,3,5,8-Tetramethyldecane #
- CHEBI:84227
Molecular Weight
198.39 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-25
Description
2,3,5,8-Tetramethyldecane has been reported in Magnolia officinalis and Vitis vinifera with data available.
Chemical Structure Depiction
2,3,5,8-tetramethyldecane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XTIADNINQBIUNR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC(C)CCC(C)CC(C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H30
Computed by PubChem 2.1 (PubChem release 2019.06.18)
192823-15-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
198.39 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.6
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
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
198.234750957 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
198.234750957 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
126
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
3
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 2019.01.04)
Semi-standard non-polar
1318
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=XTIADNINQBIUNR-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI2,3,5,8-tetramethyldecanehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84227
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/2,3,5,8-Tetramethyldecanehttps://www.wikidata.org/wiki/Q27157597LOTUS Treehttps://lotus.naturalproducts.net/
- EPA DSSTox2,3,5,8-Tetramethyldecanehttps://comptox.epa.gov/dashboard/DTXSID70337936CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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/citing2,3,5,8-Tetramethyldecanehttp://www.hmdb.ca/metabolites/HMDB0061924
- KNApSAcK Species-Metabolite Database2,3,5,8,Tetramethyldecanehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00060601
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawDecane, 2,3,5,8-tetramethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseDECANE, 2,3,5,8-TETRAMETHYL-https://spectrabase.com/spectrum/InumbOm4z0KDecane, 2,3,5,8-tetramethyl-https://spectrabase.com/spectrum/F96a40Nq2r2
- Springer Nature
- Wikidata2,3,5,8-tetramethyldecanehttps://www.wikidata.org/wiki/Q27157597
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 440459176https://pubchem.ncbi.nlm.nih.gov/substance/440459176
CONTENTS