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Showing NP-Card for (S)-4-(4-Methylphenyl)-2-pentanone (NP0335348)

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Record Information
Version2.0
Created at2024-09-11 01:11:22 UTC
Updated at2024-09-11 01:11:23 UTC
NP-MRD IDNP0335348
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-4-(4-Methylphenyl)-2-pentanone
Description Based on a literature review very few articles have been published on (S)-4-(4-Methylphenyl)-2-pentanone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)


  Mrv2104 05262303432D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
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3D MOL for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)

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3D SDF for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)

  Mrv2104 05262303432D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(C)=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3

> <INCHI_KEY>
QPTHNVGZXBEQOJ-UHFFFAOYNA-N

> <FORMULA>
C12H16O

> <MOLECULAR_WEIGHT>
176.259

> <EXACT_MASS>
176.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.797189645526792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylphenyl)pentan-2-one

> <JCHEM_LOGP>
3.1856287786666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.558007507624772

> <JCHEM_PKA_STRONGEST_BASIC>
-7.284367785197212

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.10750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methylphenyl)pentan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)
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PDB for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   10   11                                                       
CONECT    9    1    4    5                                                  
CONECT   10    2    8   12                                                  
CONECT   11    3    8   13                                                  
CONECT   12    6    7   10                                                  
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)
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SMILES for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)
CC(CC(C)=O)C1=CC=C(C)C=C1
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INCHI for NP0335348 ((S)-4-(4-Methylphenyl)-2-pentanone)
InChI=1/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H16O
Average Mass176.2590 Da
Monoisotopic Mass176.12012 Da
IUPAC Name4-(4-methylphenyl)pentan-2-one
Traditional Name4-(4-methylphenyl)pentan-2-one
CAS Registry NumberNot Available
SMILES
CC(CC(C)=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3
InChI KeyQPTHNVGZXBEQOJ-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
logP3.19ChemAxon
pKa (Strongest Acidic)19.56ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.11 m³·mol⁻¹ChemAxon
Polarizability20.8 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