5-(4-Ethylphenyl)-5-oxovaleric acid
PubChem CID
2758889
Structure
Molecular Formula
Synonyms
- 5-(4-Ethylphenyl)-5-oxovaleric acid
- 34670-04-7
- 5-(4-ethylphenyl)-5-oxopentanoic acid
- SCHEMBL5849323
- DTXSID10374542
Molecular Weight
220.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-19
- Modify:2025-01-25
Chemical Structure Depiction
5-(4-ethylphenyl)-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C13H16O3/c1-2-10-6-8-11(9-7-10)12(14)4-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FWKMYWRTBXKGBU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCC1=CC=C(C=C1)C(=O)CCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H16O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
34670-04-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
220.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
220.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
220.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
54.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
240
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FWKMYWRTBXKGBU-UHFFFAOYSA-N
- EPA DSSTox5-(4-Ethylphenyl)-5-oxovaleric acidhttps://comptox.epa.gov/dashboard/DTXSID10374542
- Wikidata5-(4-Ethylphenyl)-5-oxovaleric acidhttps://www.wikidata.org/wiki/Q82163159
- PubChem
- PATENTSCOPE (WIPO)SID 389907963https://pubchem.ncbi.nlm.nih.gov/substance/389907963
CONTENTS