Bicyclo[4.3.0]nonan-2-one, 8-isopropylidene-
PubChem CID
596085
Structure
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.
Chemical Structure Depiction
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)
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)
CHQSBPSGBSLDOC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(=C1CC2CCCC(=O)C2C1)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H18O
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
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)
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
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- LOTUS - the natural products occurrence databaseLICENSEThe 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/Q104959133LOTUS Treehttps://lotus.naturalproducts.net/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBicyclo[4.3.0]nonan-2-one, 8-isopropylidene-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBICYCLO[4.3.0]NONAN-2-ONE, 8-ISOPROPYLIDENE-https://spectrabase.com/spectrum/G0nKGBk19wiBicyclo[4.3.0]nonan-2-one, 8-isopropylidene-https://spectrabase.com/spectrum/CIAPsOA3dKY
- Wikidata2-(propan-2-ylidene)-hexahydro-1H-inden-4-onehttps://www.wikidata.org/wiki/Q104959133
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS