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Record Information
Version2.0
Created at2022-09-06 22:54:18 UTC
Updated at2022-09-06 22:54:18 UTC
NP-MRD IDNP0239330
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate
Description3,5-Bis(acetyloxy)-2-hexadecanoylphenyl acetate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate is found in Stypopodium flabelliforme. 3,5-Bis(acetyloxy)-2-hexadecanoylphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3,5-Bis(acetyloxy)-2-hexadecanoylphenyl acetic acidGenerator
1-[2,4,6-Tris(acetyloxy)phenyl]-1-hexadecanonePhytoBank
Chemical FormulaC28H42O7
Average Mass490.6370 Da
Monoisotopic Mass490.29305 Da
IUPAC Name3,5-bis(acetyloxy)-4-hexadecanoylphenyl acetate
Traditional Name3,5-bis(acetyloxy)-4-hexadecanoylphenyl acetate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)C1=C(OC(C)=O)C=C(OC(C)=O)C=C1OC(C)=O
InChI Identifier
InChI=1S/C28H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)28-26(34-22(3)30)19-24(33-21(2)29)20-27(28)35-23(4)31/h19-20H,5-18H2,1-4H3
InChI KeyGBFMGKNSKXNKCP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stypopodium flabelliformeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Phenol ester
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP7.27ALOGPS
logP6.83ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area95.97 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity134.3 m³·mol⁻¹ChemAxon
Polarizability58.78 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]