Showing metabocard for 2-Methyl-2-phenyl-undecane (BMDB0096107)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:19 UTC
Update Date2020-04-22 18:56:06 UTC
BMDB IDBMDB0096107
Secondary Accession Numbers
  • BMDB96107
Metabolite Identification
Common Name2-Methyl-2-phenyl-undecane
Description2-Methyl-2-phenyl-undecane, also known as (1,1-dimethyldecyl)benzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-Methyl-2-phenyl-undecane.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1,1-Dimethyldecyl)benzeneHMDB
2-Methyl-2-phenylundecaneHMDB
Chemical FormulaC14H22
Average Molecular Weight190.3245
Monoisotopic Molecular Weight190.172150704
IUPAC Name(2,4,4-trimethylpentan-2-yl)benzene
Traditional Name(2,4,4-trimethylpentan-2-yl)benzene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChI KeyCQMDBLRKZWOZIW-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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP5.99ALOGPS
logP4.99ChemAxon
logS-5.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.95 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013820
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111654
KNApSAcK IDNot Available
Chemspider ID7969879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9794112
PDB IDNot Available
ChEBI ID89191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available