2-(2-Hexylcyclopropyl)acetic acid
PubChem CID
543595
Structure
Molecular Formula
Synonyms
- 2-(2-hexylcyclopropyl)acetic acid
- trans-2-Hexyl-1-cyclopropaneacetic acid
- Cascarillsaure
- Cyclopropaneacetic acid, 2-hexyl-
- 2-Hexylcyclopropaneacetic acid
Molecular Weight
184.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Description
Trans-2-Hexyl-1-cyclopropaneacetic acid is a carboxylic acid.
Chemical Structure Depiction
2-(2-hexylcyclopropyl)acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
DSMAUFFXECFFMC-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCCC1CC1CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H20O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
35936-15-3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
184.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
184.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
184.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
165
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
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Membrane
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DSMAUFFXECFFMC-UHFFFAOYSA-N
- ChEBITrans-2-Hexyl-1-cyclopropaneacetic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:171836
- EPA DSSTox2-Hexylcyclopropaneacetic acidhttps://comptox.epa.gov/dashboard/DTXSID001016468
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingtrans-2-Hexyl-1-cyclopropaneacetic acidhttp://www.hmdb.ca/metabolites/HMDB0031087
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbenchtrans-2-Hexyl-1-cyclopropaneacetic acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44681
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawCyclopropaneacetic acid, 2-hexyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase(2-Hexylcyclopropyl)acetic acidhttps://spectrabase.com/spectrum/3206POeA7Kp
- Springer Nature
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 446930935https://pubchem.ncbi.nlm.nih.gov/substance/446930935
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