Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2022-09-05 22:00:14 UTC
Updated at2022-09-05 22:00:15 UTC
NP-MRD IDNP0220632
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,9z)-n-ethylhexadeca-2,9-dien-12,14-diynimidic acid
Description(2E,9Z)-N-ethylhexadeca-2,9-dien-12,14-diynimidic acid belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). (2e,9z)-n-ethylhexadeca-2,9-dien-12,14-diynimidic acid is found in Echinacea angustifolia. Based on a literature review very few articles have been published on (2E,9Z)-N-ethylhexadeca-2,9-dien-12,14-diynimidic acid.
Structure
Thumb
Synonyms
ValueSource
(2E,9Z)-N-Ethylhexadeca-2,9-dien-12,14-diynimidateGenerator
Chemical FormulaC18H25NO
Average Mass271.4040 Da
Monoisotopic Mass271.19361 Da
IUPAC Name(2E,9Z)-N-ethylhexadeca-2,9-dien-12,14-diynimidic acid
Traditional Name(2E,9Z)-N-ethylhexadeca-2,9-dien-12,14-diynimidic acid
CAS Registry NumberNot Available
SMILES
CCN=C(O)\C=C\CCCCC\C=C/CC#CC#CC
InChI Identifier
InChI=1S/C18H25NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-4-2/h9-10,16-17H,4,8,11-15H2,1-2H3,(H,19,20)/b10-9-,17-16+
InChI KeyBTZDAYCKGJVXKO-WXYFSRDHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Echinacea angustifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP4.96ChemAxon
pKa (Strongest Acidic)5.65ChemAxon
pKa (Strongest Basic)7.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity90.01 m³·mol⁻¹ChemAxon
Polarizability34.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59650611
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 References
  1. LOTUS database [Link]