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5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

PubChem CID
5363699
Structure
5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-_small.png
5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-_3D_Structure.png
Molecular Formula
Synonyms
  • 5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
  • CHEMBL465567
  • SCHEMBL20839001
  • SCHEMBL20839002
  • JJTXQCMHUFFVOF-RIYZIHGNSA-N
Molecular Weight
262.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18
Description
5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)- has been reported in Diacarnus spinipoculum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

JJTXQCMHUFFVOF-RIYZIHGNSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CCC(=O)C)/C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H30O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
262.229665576 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
262.229665576 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
382
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
29340
Library
Main library
Total Peaks
85
m/z Top Peak
43
m/z 2nd Highest
109
m/z 3rd Highest
95
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2 of 2
Source of Spectrum
T-66-1604-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Springer Nature References

6.3 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

10 Classification

10.1 LOTUS Tree

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    https://www.wikidata.org/wiki/Q105129914
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    https://spectrabase.com/spectrum/2428ukTkga
  6. Springer Nature
  7. Wikidata
    5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    https://www.wikidata.org/wiki/Q105129914
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS