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Record Information
Version2.0
Created at2022-09-03 11:22:06 UTC
Updated at2022-09-03 11:22:06 UTC
NP-MRD IDNP0174148
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-[(1s,2s)-3-oxo-2-pentylcyclopentyl]hexanoic acid
Description(1S,2s)-3-oxo-2-pentyl-cyclopentanehexanoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on (1s,2s)-3-oxo-2-pentyl-cyclopentanehexanoic acid.
Structure
Thumb
Synonyms
ValueSource
(1S,2S)-3-oxo-2-Pentyl-cyclopentanehexanoateGenerator
Chemical FormulaC16H28O3
Average Mass268.3970 Da
Monoisotopic Mass268.20384 Da
IUPAC Name6-[(1S,2S)-3-oxo-2-pentylcyclopentyl]hexanoic acid
Traditional Name6-[(1S,2S)-3-oxo-2-pentylcyclopentyl]hexanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H]1[C@@H](CCCCCC(O)=O)CCC1=O
InChI Identifier
InChI=1S/C16H28O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/t13-,14-/m0/s1
InChI KeyMTWJEFNRVOYKJI-KBPBESRZSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentProstaglandins and related compounds
Alternative Parents
Substituents
  • Prostaglandin skeleton
  • Medium-chain fatty acid
  • Fatty acid
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP4.63ALOGPS
logP4.55ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.6ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity75.84 m³·mol⁻¹ChemAxon
Polarizability32.23 ųChemAxon
Number of Rings1ChemAxon
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 ID17220763
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061080
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]