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Record Information
Version2.0
Created at2022-09-03 07:06:00 UTC
Updated at2022-09-03 07:06:00 UTC
NP-MRD IDNP0170825
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal
Description3,7,11,15-Tetramethyl-2e,6e,10e,14-hexadecatetraenal 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. Based on a literature review very few articles have been published on 3,7,11,15-tetramethyl-2e,6e,10e,14-hexadecatetraenal.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H32O
Average Mass288.4750 Da
Monoisotopic Mass288.24532 Da
IUPAC Name(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal
Traditional Name(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O
InChI Identifier
InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+
InChI KeyAVHRJMXIKKJVHG-QIRCYJPOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Fatty aldehyde
  • Fatty acyl
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP6.75ALOGPS
logP5.98ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity97.73 m³·mol⁻¹ChemAxon
Polarizability37.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9955890
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11781209
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]