Np mrd loader

Record Information
Version2.0
Created at2024-09-11 14:11:43 UTC
Updated at2024-09-11 14:11:43 UTC
NP-MRD IDNP0338176
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Benzyl-4-heptanone
Description Based on a literature review very few articles have been published on 3-Benzyl-4-heptanone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H20O
Average Mass204.3130 Da
Monoisotopic Mass204.15142 Da
IUPAC Name3-benzylheptan-4-one
Traditional Name3-benzyl-4-heptanone
CAS Registry NumberNot Available
SMILES
CCCC(=O)C(CC)CC1=CC=CC=C1
InChI Identifier
InChI=1/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChI KeyCGTCWTIGDNJZOX-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
logP4.52ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.92 m³·mol⁻¹ChemAxon
Polarizability24.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
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 ReferencesNot Available