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Showing NP-Card for 3-Methyl-4-phenyl-3-buten-2-one (NP0337525)

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Record Information
Version2.0
Created at2024-09-11 11:14:33 UTC
Updated at2024-09-11 11:14:33 UTC
NP-MRD IDNP0337525
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-4-phenyl-3-buten-2-one
Description3-Methyl-4-phenyl-3-buten-2-one, also known as 3-benzylidene-2-butanone or fema 2734, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Methyl-4-phenyl-3-buten-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-4-phenyl-3-buten-2-one is a berry, camphor, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)


  Mrv0541 02241217452D          

 12 12  0  0  0  0            999 V2000
    0.0402   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    1.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.9476    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)

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3D SDF for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)

  Mrv0541 02241217452D          

 12 12  0  0  0  0            999 V2000
    0.0402   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    1.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.9476    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337525

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-

> <INCHI_KEY>
BQJFBHBDOAIIGS-HJWRWDBZSA-N

> <FORMULA>
C11H12O

> <MOLECULAR_WEIGHT>
160.2124

> <EXACT_MASS>
160.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.916159036119495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-methyl-4-phenylbut-3-en-2-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.861262272

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.555523475183698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7323595581000895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.9681

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-methyl-4-phenylbut-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)
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PDB for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.075  -2.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.307  -3.614   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.692  -2.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.692  -1.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.307  -0.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.075  -1.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.307  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.307   1.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.075   2.076   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.537   3.614   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.692   1.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.461   1.769   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)
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SMILES for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)
CC(=O)C(\C)=C/C1=CC=CC=C1
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INCHI for NP0337525 (3-Methyl-4-phenyl-3-buten-2-one)
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-
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Synonyms
ValueSource
3-Benzylidene-2-butanoneHMDB
FEMA 2734HMDB
Chemical FormulaC11H12O
Average Mass160.2124 Da
Monoisotopic Mass160.08882 Da
IUPAC Name(3Z)-3-methyl-4-phenylbut-3-en-2-one
Traditional Name(3Z)-3-methyl-4-phenylbut-3-en-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)C(\C)=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-
InChI KeyBQJFBHBDOAIIGS-HJWRWDBZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.58ALOGPS
logP2.86ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.56ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.97 m³·mol⁻¹ChemAxon
Polarizability17.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031567  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008182  
KNApSAcK IDNot Available
Chemspider ID4511767  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355902  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available