2-[2-[2-[2-(1-methyl-2-prop-2-enoyloxy-ethoxy)ethoxymethyl]-2-[2-(2-prop-2-enoyloxypropoxy)ethoxymethyl]butoxy]ethoxy]propyl prop-2-enoate (CHEM043188)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:40:54 UTC
Update Date2016-11-09 01:22:52 UTC
Accession NumberCHEM043188
Identification
Common Name2-[2-[2-[2-(1-methyl-2-prop-2-enoyloxy-ethoxy)ethoxymethyl]-2-[2-(2-prop-2-enoyloxypropoxy)ethoxymethyl]butoxy]ethoxy]propyl prop-2-enoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-Ethyl-2-methyl-1-(prop-2-enoyloxy)-8-[(2-{[1-(prop-2-enoyloxy)propan-2-yl]oxy}ethoxy)methyl]-3,6,10,13-tetraoxahexadecan-15-yl prop-2-enoic acidGenerator
Chemical FormulaC30H50O12
Average Molecular Mass602.718 g/mol
Monoisotopic Mass602.330 g/mol
CAS Registry Number118800-30-9
IUPAC Name8-ethyl-2-methyl-1-(prop-2-enoyloxy)-8-[(2-{[1-(prop-2-enoyloxy)propan-2-yl]oxy}ethoxy)methyl]-3,6,10,13-tetraoxahexadecan-15-yl prop-2-enoate
Traditional Name8-ethyl-2-methyl-1-(prop-2-enoyloxy)-8-[(2-{[1-(prop-2-enoyloxy)propan-2-yl]oxy}ethoxy)methyl]-3,6,10,13-tetraoxahexadecan-15-yl prop-2-enoate
SMILESCCC(COCCOCC(C)OC(=O)C=C)(COCCOC(C)COC(=O)C=C)COCCOC(C)COC(=O)C=C
InChI IdentifierInChI=1S/C30H50O12/c1-8-27(31)40-19-24(5)38-16-14-36-22-30(11-4,21-35-13-12-34-18-26(7)42-29(33)10-3)23-37-15-17-39-25(6)20-41-28(32)9-2/h8-10,24-26H,1-3,11-23H2,4-7H3
InChI KeyMQTGBHMQHUTGPB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Acrylic acid ester
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.0028 g/LALOGPS
logP3.05ALOGPS
logP4.25ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area134.28 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity155.47 m³·mol⁻¹ChemAxon
Polarizability66.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pe9-6201893000-998e18b745cc3634615dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8203950000-7d6ac3be511027488357Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9401510000-65e68ff7488916c88b01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uka-9300345000-ed4b9c8749f6494223a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fmi-9200540000-b074b2b7fa963b3fc131Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9100100000-d654bcfea936903b9374Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available