Np mrd loader

Record Information
Version2.0
Created at2024-09-11 18:25:37 UTC
Updated at2024-09-11 18:25:37 UTC
NP-MRD IDNP0338873
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-12(13)-EpODE
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H30O3
Average Mass294.4350 Da
Monoisotopic Mass294.21949 Da
IUPAC Name11-[3-(pent-2-en-1-yl)oxiran-2-yl]undec-9-enoic acid
Traditional Name11-[3-(pent-2-en-1-yl)oxiran-2-yl]undec-9-enoic acid
CAS Registry NumberNot Available
SMILES
CCC=CCC1OC1CC=CCCCCCCCC(O)=O
InChI Identifier
InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)
InChI KeyBKKGUKSHPCTUGE-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
logP5.12ChemAxon
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity88.04 m³·mol⁻¹ChemAxon
Polarizability36.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available