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1-Methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene

PubChem CID
21777398
Structure
1-Methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene_small.png
1-Methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene_3D_Structure.png
Molecular Formula
Synonyms
  • 1-methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene
  • BOZVIOBNRKAICT-UHFFFAOYSA-N
  • CHEBI:137831
  • LMPR0105020003
  • 1-methyl-4-prop-1-en-2-yl-3-(2,6,10-trimethyldodec-11-en-6-yl)cyclohexene
Molecular Weight
344.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18
Description
1-methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1- ene is a sesquiterpenoid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-4-prop-1-en-2-yl-3-(2,6,10-trimethyldodec-11-en-6-yl)cyclohexene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C25H44/c1-9-21(6)13-11-17-25(8,16-10-12-19(2)3)24-18-22(7)14-15-23(24)20(4)5/h9,18-19,21,23-24H,1,4,10-17H2,2-3,5-8H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BOZVIOBNRKAICT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC(C(CC1)C(=C)C)C(C)(CCCC(C)C)CCCC(C)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H44
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Nikkaji Number

2.3.4 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
344.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.8
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
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
344.344301404 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
344.344301404 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
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
453
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
4
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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
2089
Semi-standard non-polar
2102

3.3 Chemical Classes

3.3.1 Lipids

Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C25 isoprenoids (sesterterpenes) [PR0105]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
370413
Library
Main library
Total Peaks
96
m/z Top Peak
55
m/z 2nd Highest
95
m/z 3rd Highest
81
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2 of 2
Source of Spectrum
Guillaume Masse, et al. Organic Geochemistry, V.35, 2004, P.813-822
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Classification

7.1 ChEBI Ontology

7.2 LIPID MAPS Classification

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    1-methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1- ene
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:137831
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. LIPID MAPS
    C25:3 Monocyclic highly branched isoprenoid
    https://lipidmaps.org/databases/lmsd/LMPR0105020003
    Lipid Classification
    https://www.lipidmaps.org/
  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
    1-Methyl-4-(1-methylethenyl)-3-[1-methyl-1-(4-methylpentyl)-5-methylhept-6-enyl] cyclohexene
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    1-Methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyldodec-11-en-6-yl)cyclohex-1-ene
    https://spectrabase.com/spectrum/14cHInKyFIk
  6. Wikidata
    1-Methyl-4-(prop-1-en-2-yl)-3-(2,6,10-trimethyl-dodec-11-en-6-yl)-cyclohex-1-ene
    https://www.wikidata.org/wiki/Q106040520
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
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