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Showing NP-Card for N-Butyophenone (NP0046951)

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Record Information
Version2.0
Created at2022-03-17 20:32:11 UTC
Updated at2022-03-17 20:32:11 UTC
NP-MRD IDNP0046951
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Butyophenone
Description N-Butyophenone is found in Cichorium endivia.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046951 (N-Butyophenone)


  Mrv0541 10111206482D          

 11 11  0  0  0  0            999 V2000
   -0.9429    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
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3D MOL for NP0046951 (N-Butyophenone)

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3D SDF for NP0046951 (N-Butyophenone)

  Mrv0541 10111206482D          

 11 11  0  0  0  0            999 V2000
   -0.9429    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046951

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

> <INCHI_KEY>
FFSAXUULYPJSKH-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.23724964147961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylbutan-1-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.6759978466666667

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.337073499371307

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4458317409324035

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.6887

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrophenone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046951 (N-Butyophenone)
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PDB for NP0046951 (N-Butyophenone)
HEADER    PROTEIN                                 11-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.760   4.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.094   3.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.094   1.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.760   0.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.426   1.760   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.426   3.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.760   5.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.426   6.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.426   7.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.907   8.690   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.094   6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0046951 (N-Butyophenone)
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SMILES for NP0046951 (N-Butyophenone)
CCCC(=O)C1=CC=CC=C1
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INCHI for NP0046951 (N-Butyophenone)
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O
Average Mass148.2017 Da
Monoisotopic Mass148.08882 Da
IUPAC Name1-phenylbutan-1-one
Traditional Namebutyrophenone
CAS Registry NumberNot Available
SMILES
CCCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyFFSAXUULYPJSKH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cichorium endiviaLOTUS Database
Piper nigrum L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Butyrophenone
    • 

  • Aryl alkyl ketone
    • 

  • Benzoyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.55ALOGPS
logP2.68ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.34ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.69 m³·mol⁻¹ChemAxon
Polarizability17.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006641  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10315  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available