Np mrd loader

Record Information
Version2.0
Created at2024-09-11 03:54:53 UTC
Updated at2024-09-11 03:54:53 UTC
NP-MRD IDNP0335930
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-11-Methylhexadecanoic acid
Description Based on a literature review very few articles have been published on (±)-11-Methylhexadecanoic acid.
Structure
Thumb
Synonyms
ValueSource
(±)-11-methylhexadecanoateGenerator
Chemical FormulaC17H34O2
Average Mass270.4570 Da
Monoisotopic Mass270.25588 Da
IUPAC Name11-methylhexadecanoic acid
Traditional Name11-methylhexadecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(C)CCCCCCCCCC(O)=O
InChI Identifier
InChI=1/C17H34O2/c1-3-4-10-13-16(2)14-11-8-6-5-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChI KeyAOKNWGQMRWJWFS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP6.54ChemAxon
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.63 m³·mol⁻¹ChemAxon
Polarizability35.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available