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2,8-Dimethyl-5-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-6-ene

PubChem CID
85247818
Structure
2,8-Dimethyl-5-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-6-ene_small.png
2,8-Dimethyl-5-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-6-ene_3D_Structure.png
Molecular Formula
Molecular Weight
236.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-10-23
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,8-Dimethyl-5-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-6-ene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,8-dimethyl-5-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-6-ene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H24O2/c1-10(2)12-6-5-11(3)15-8-7-14(4,16-17-15)9-13(12)15/h9-12H,5-8H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1CCC(C2=CC3(CCC12OO3)C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H24O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
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
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
236.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
236.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
18.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
360
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 2012.11.26)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
G4-62-553-6
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Information Sources

  1. SpectraBase
    1,6-Dimethyl-4-isopropyl-6,8a-peroxy-1,2,3,4,6,7,8,8a-octahydronaphthalene
    https://spectrabase.com/spectrum/EpmMZ9KcUPk
  2. Wikidata
    2,8-Dimethyl-5-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-6-ene
    https://www.wikidata.org/wiki/Q105019425
  3. PubChem
CONTENTS