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Record Information
Version2.0
Created at2024-09-12 10:49:25 UTC
Updated at2024-09-12 10:49:26 UTC
NP-MRD IDNP0341779
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheptadecadienyl-resorcinol (C17:2)
Description 5-[(8E,11E)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H36O2
Average Mass344.5390 Da
Monoisotopic Mass344.27153 Da
IUPAC Name5-[(8E,11E)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol
Traditional Name5-[(8E,11E)-heptadeca-8,11-dien-1-yl]benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6+,10-9+
InChI KeyLQLSZSURMCEKFF-AVQMFFATSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.39ALOGPS
logP8.27ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity110.91 m³·mol⁻¹ChemAxon
Polarizability43.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14235914
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available