4-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyloxy]-1-[2-[3-(3,5-di-tert-butyl-4-hydrophenyl)propionyloxy]ethyl]-2,2,6,6-tetramethylpiperidine (CHEM044479)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:17:20 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044479
Identification
Common Name4-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyloxy]-1-[2-[3-(3,5-di-tert-butyl-4-hydrophenyl)propionyloxy]ethyl]-2,2,6,6-tetramethylpiperidine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acidGenerator
Chemical FormulaC45H71NO6
Average Molecular Mass722.064 g/mol
Monoisotopic Mass721.528 g/mol
CAS Registry Number73754-27-5
IUPAC Name2-(4-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
Traditional Name2-(4-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)C1=CC(CCC(=O)OCCN2C(C)(C)CC(CC2(C)C)OC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C45H71NO6/c1-40(2,3)32-23-29(24-33(38(32)49)41(4,5)6)17-19-36(47)51-22-21-46-44(13,14)27-31(28-45(46,15)16)52-37(48)20-18-30-25-34(42(7,8)9)39(50)35(26-30)43(10,11)12/h23-26,31,49-50H,17-22,27-28H2,1-16H3
InChI KeySKMNWICOBCDSSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty acid ester
  • Phenol
  • Dicarboxylic acid or derivatives
  • Piperidine
  • Fatty acyl
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.7e-05 g/LALOGPS
logP8.36ALOGPS
logP11.05ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity213.69 m³·mol⁻¹ChemAxon
Polarizability87.61 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-022c-0070900700-f97f03ecba6a6f5daa89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xu-0390511000-f7af391e7dadf1389856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tc-1591200000-0029d851e743041a2b61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-074i-0090600600-4a703d900cbe5eeb55d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0190600100-09e0821f680e88cb9098Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-1290300000-d7aede7ac9bac97b4356Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID14817840
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available