5-Nonadecylresorcinol
precursor
Showing entry for 5-Nonadecylresorcinol
Identification
- PhytoHub ID
- PHUB000556
- Name
- 5-Nonadecylresorcinol
- Systematic Name
- 5-Nonadecylbenzene-1,3-diol
- Synonyms
- 1,3-dihydroxy-5-nonadecylbenzene
- 5-N-nonadecylresrocinol
- 5-nonadecyl-1,3-benzenediol
- 5-nonadecylbenzene-1,3-diol
- CAS Number
- 35176-46-6
- Average Mass
- 376.625
- Monoisotopic Mass
- 376.334130657
- Chemical Formula
- C25H44O2
- IUPAC Name
- 5-nonadecylbenzene-1,3-diol
- InChI Key
- PUNOCEUUYUXUGR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-Nonadecylresorcinol
Calculated Properties
- Solubility (ALOGPS)
- 8.49e-05 g/l
- LogS (ALOGPS)
- -6.65
- LogP (ALOGPS)
- 9.33
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 18
- Polar Surface Area
- 40.46
- Refractivity
- 117.87899999999999
- Polarizability
- 50.86717031078419
- 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
- 161858
- HMDB
- HMDB0030956
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Alkylresorcinols
- 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
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found