4-[1-(4-Hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol
PubChem CID
2747679
Structure
Molecular Formula
Synonyms
- 4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol
- 30560-61-3
- CHEMBL187017
- Cyto12D3
- Maybridge1_000060
Molecular Weight
324.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-19
- Modify:2025-01-25
Chemical Structure Depiction
4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C22H28O2/c1-14-10-18(11-15(2)20(14)23)22(8-6-5-7-9-22)19-12-16(3)21(24)17(4)13-19/h10-13,23-24H,5-9H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BWCAVNWKMVHLFW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC(=CC(=C1O)C)C2(CCCCC2)C3=CC(=C(C(=C3)C)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H28O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
30560-61-3
- 4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol
- 30560-61-3
- CHEMBL187017
- Cyto12D3
- Maybridge1_000060
- MixCom1_000104
- Oprea1_138215
- SCHEMBL85465
- DTXSID60372679
- BWCAVNWKMVHLFW-UHFFFAOYSA-N
- BDBM50153019
- NS00016597
- 1,1-bis(3,5-dimethyl-4-hydroxyphenyl)cyclohexane
- 1,1-Bis-(4-hydroxy-3,5-dimethylphenyl)-cyclohexan
- 4,4''-(cyclohexane-1,1-diyl)bis(2,6-dimethylphenol)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
324.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
324.208930132 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
324.208930132 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
358
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)
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
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 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=BWCAVNWKMVHLFW-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 DSSTox4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenolhttps://comptox.epa.gov/dashboard/DTXSID60372679CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- SpectraBase4,4'-CYCLOHEXYLIDENEDI-2,6-XYLENOLhttps://spectrabase.com/spectrum/FycsyBGhmPW4,4'-cyclohexylidenedi-2,6-xylenolhttps://spectrabase.com/spectrum/Cr7eLAcCd9z4,4'-CYCLOHEXYLIDENEDI-2,6-XYLENOLhttps://spectrabase.com/spectrum/FunmRqiXKnI4,4'-CYCLOHEXYLIDENEDI-2,6-XYLENOLhttps://spectrabase.com/spectrum/LRpjbAvTaaK
- Springer Nature
- WikidataCHEMBL187017https://www.wikidata.org/wiki/Q82160519
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403396536https://pubchem.ncbi.nlm.nih.gov/substance/403396536
CONTENTS