3-[4-(2-Methylpropyl)phenyl]butan-2-one
PubChem CID
20631112
Structure
Molecular Formula
Synonyms
- 3-[4-(2-Methylpropyl)phenyl]butan-2-one
- 64758-90-3
- (R)-3-(4-Isobutyl-phenyl)-butan-2-one
- SCHEMBL4408253
- CHEMBL4101450
Molecular Weight
204.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-05
- Modify:2025-01-18
Chemical Structure Depiction
3-[4-(2-methylpropyl)phenyl]butan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C14H20O/c1-10(2)9-13-5-7-14(8-6-13)11(3)12(4)15/h5-8,10-11H,9H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
VOYZJYGIHFRNAG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)CC1=CC=C(C=C1)C(C)C(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H20O
Computed by PubChem 2.1 (PubChem release 2021.05.07)
64758-90-3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
204.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
204.151415257 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
204.151415257 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
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
199
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
1
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 2021.05.07)
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)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VOYZJYGIHFRNAG-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- EPA DSSTox3-[4-(2-Methylpropyl)phenyl]butan-2-onehttps://comptox.epa.gov/dashboard/DTXSID50609183
- Wikidata3-[4-(2-Methylpropyl)phenyl]butan-2-onehttps://www.wikidata.org/wiki/Q82508460
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390123776https://pubchem.ncbi.nlm.nih.gov/substance/390123776
CONTENTS