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4-[3-(4-Hydroxyphenyl)propyl]resorcinol

PubChem CID
10900865
Structure
4-[3-(4-Hydroxyphenyl)propyl]resorcinol_small.png
4-[3-(4-Hydroxyphenyl)propyl]resorcinol_3D_Structure.png
Molecular Formula
Synonyms
  • 4'-O-Demethylbroussonin A
  • 376361-97-6
  • 4-[3-(4-Hydroxyphenyl)propyl]resorcinol
  • 4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
  • CHEMBL453448
Molecular Weight
244.28 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-11
Description
4-[3-(4-Hydroxyphenyl)propyl]resorcinol has been reported in Broussonetia papyrifera with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-[3-(4-Hydroxyphenyl)propyl]resorcinol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OKSKNGMIUSMMMM-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC(=CC=C1CCCC2=C(C=C(C=C2)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H16O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
244.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
244.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
244.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
60.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
236
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
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)

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
G4-64-1291-5
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

11 Classification

11.1 ChEMBL Target Tree

11.2 LOTUS Tree

11.3 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChEMBL
    LICENSE
    Access 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.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. KNApSAcK Species-Metabolite Database
  4. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    4-[3-(4-Hydroxyphenyl)propyl]resorcinol
    https://www.wikidata.org/wiki/Q105193725
  5. Natural Product Activity and Species Source (NPASS)
    4-[3-(4-Hydroxyphenyl)Propyl]Benzene-1,3-Diol
    https://bidd.group/NPASS/compound.php?compoundID=NPC119860
  6. Metabolomics Workbench
  7. NMRShiftDB
  8. SpectraBase
    1-(2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-PROPANE
    https://spectrabase.com/spectrum/FedIWnEvy3o
    4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
    https://spectrabase.com/spectrum/DkPQvB6Rkro
  9. Wikidata
    4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
    https://www.wikidata.org/wiki/Q105193725
  10. PubChem
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  12. PATENTSCOPE (WIPO)
CONTENTS