pentyl 2,5-bis[(4-[[6-(acryloyloxy)hexyl]oxy]benzoyl)oxy]benzoate (CHEM045025)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:46:25 UTC
Update Date2026-03-26 20:39:25 UTC
Accession NumberCHEM045025
Identification
Common Namepentyl 2,5-bis[(4-[[6-(acryloyloxy)hexyl]oxy]benzoyl)oxy]benzoate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Pentyl 2,5-bis(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)benzoic acidGenerator
Chemical FormulaC44H52O12
Average Molecular Mass772.888 g/mol
Monoisotopic Mass772.346 g/mol
CAS Registry NumberNot Available
IUPAC Namepentyl 2,5-bis(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)benzoate
Traditional Namepentyl 2,5-bis(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)benzoate
SMILESCCCCCOC(=O)C1=C(OC(=O)C2=CC=C(OCCCCCCOC(=O)C=C)C=C2)C=CC(OC(=O)C2=CC=C(OCCCCCCOC(=O)C=C)C=C2)=C1
InChI IdentifierInChI=1S/C44H52O12/c1-4-7-12-31-54-44(49)38-32-37(55-42(47)33-17-21-35(22-18-33)50-27-13-8-10-15-29-52-40(45)5-2)25-26-39(38)56-43(48)34-19-23-36(24-20-34)51-28-14-9-11-16-30-53-41(46)6-3/h5-6,17-26,32H,2-4,7-16,27-31H2,1H3
InChI KeySHICTRDFWAFZJP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Pentacarboxylic acid or derivatives
  • Benzoate ester
  • Phenol ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Acrylic acid ester
  • Monocyclic benzene moiety
  • Benzenoid
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility5.2e-05 g/LALOGPS
logP7.58ALOGPS
logP11.17ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area149.96 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity210.7 m³·mol⁻¹ChemAxon
Polarizability89.12 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, Positivesplash10-0ab9-6120406900-d1b19eb184542abfaef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9120305300-545ccef89e8d98c5b4c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7523329000-f7297a804c52f4f64d10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0g4i-9010217700-b95ba5840d2d90efbc38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9000123200-5c4b6539cb85d79719f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w90-9002561000-4a52e0e88799905f2538Spectrum
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 ID18720617
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available