5-hexadecyl-1,3-Benzenediol
Showing entry for 5-hexadecyl-1,3-Benzenediol
Identification
- PhytoHub ID
- PHUB002400
- Name
- 5-hexadecyl-1,3-Benzenediol
- Systematic Name
- 5-hexadecylbenzene-1,3-diol
- Synonyms
- 1,3-Benzenediol, 5-hexadecyl-
- 5-Hexadecylresorcinol
- CAS Number
- 84765-48-0
- Average Mass
- 334.544
- Monoisotopic Mass
- 334.287180464
- Chemical Formula
- C22H38O2
- IUPAC Name
- 5-hexadecylbenzene-1,3-diol
- InChI Key
- FYXJKENJKALVIL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3
- SMILES
CCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-hexadecyl-1,3-Benzenediol
Calculated Properties
- Solubility (ALOGPS)
- 2.40e-04 g/l
- LogS (ALOGPS)
- -6.15
- LogP (ALOGPS)
- 8.50
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 15
- Polar Surface Area
- 40.46
- Refractivity
- 104.076
- Polarizability
- 44.43729037844788
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.6650579160485925
- pKa (strongest acidic)
- 9.359032641624808
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 10782972
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Resorcinols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available