An official website of the United States government

Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-

PubChem CID
596085
Structure
Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-_small.png
Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-_3D_Structure.png
Molecular Formula
Synonyms
  • Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-
  • CHQSBPSGBSLDOC-UHFFFAOYSA-N
  • 2-(1-Methylethylidene)octahydro-4H-inden-4-one #
Molecular Weight
178.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11
Description
Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene- has been reported in Atractylodes macrocephala with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-propan-2-ylidene-3,3a,5,6,7,7a-hexahydro-1H-inden-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C12H18O/c1-8(2)10-6-9-4-3-5-12(13)11(9)7-10/h9,11H,3-7H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

CHQSBPSGBSLDOC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=C1CC2CCCC(=O)C2C1)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H18O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 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
178.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
178.135765193 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
178.135765193 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
258
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
2
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
159427
Library
Main library
Total Peaks
87
m/z Top Peak
163
m/z 2nd Highest
178
m/z 3rd Highest
107
Thumbnail
Thumbnail
2 of 3
View All
Instrument Name
CH7
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Literature

6.1 Consolidated References

7 Taxonomy

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

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. 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/
    Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-
    https://www.wikidata.org/wiki/Q104959133
  2. 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
    Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    BICYCLO[4.3.0]NONAN-2-ONE, 8-ISOPROPYLIDENE-
    https://spectrabase.com/spectrum/G0nKGBk19wi
    Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-
    https://spectrabase.com/spectrum/CIAPsOA3dKY
  4. Wikidata
    2-(propan-2-ylidene)-hexahydro-1H-inden-4-one
    https://www.wikidata.org/wiki/Q104959133
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS