Np mrd loader

Record Information
Version2.0
Created at2024-09-11 10:31:26 UTC
Updated at2024-09-11 10:31:26 UTC
NP-MRD IDNP0337366
Secondary Accession NumbersNone
Natural Product Identification
Common NameSedanonic acid
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H18O3
Average Mass210.2730 Da
Monoisotopic Mass210.12559 Da
IUPAC Name6-pentanoylcyclohex-1-ene-1-carboxylic acid
Traditional Name6-pentanoylcyclohex-1-ene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCC(=O)C1CCCC=C1C(O)=O
InChI Identifier
InChI=1/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)
InChI KeyPHVSWPDOXIQPTN-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
logP2.88ChemAxon
pKa (Strongest Acidic)4.57ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.34 m³·mol⁻¹ChemAxon
Polarizability23.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available