16-(butan-2-yl)-13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propylicosan-1-ol (CHEM044193)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:51:50 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044193
Identification
Common Name16-(butan-2-yl)-13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propylicosan-1-ol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC35H72O
Average Molecular Mass508.960 g/mol
Monoisotopic Mass508.558 g/mol
CAS Registry NumberNot Available
IUPAC Name16-(butan-2-yl)-13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propylicosan-1-ol
Traditional Name13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propyl-16-(sec-butyl)icosan-1-ol
SMILESCCCCC(CCC(CC)CC(CCC)CCC(CCCC(C)CC(C)CO)CC(C)C)C(C)CC
InChI IdentifierInChI=1S/C35H72O/c1-10-14-19-35(31(9)12-3)23-22-32(13-4)26-33(16-11-2)20-21-34(24-28(5)6)18-15-17-29(7)25-30(8)27-36/h28-36H,10-27H2,1-9H3
InChI KeyFFPLJRYXALYEDT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Long chain fatty alcohol
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility7.2e-06 g/LALOGPS
logP10.4ALOGPS
logP13.4ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)17.37ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity164.27 m³·mol⁻¹ChemAxon
Polarizability69.93 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, Positivesplash10-0a4l-1110940000-68a9065a1c2cd3c2118dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5463900000-3327c5032eb7a2d2a8f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9431700000-a72cfd8e17eddeb2a53cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000290000-bef1a78e26b4037e6310Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000980000-62dca9b82ff4b9c55efbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-2221900000-3e9c6f7cd3431192892eSpectrum
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