NP-MRD: Showing NP-Card for 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione (NP0309168)

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Record Information

Version

2.0

Created at

2022-09-11 03:33:41 UTC

Updated at

2022-09-11 03:33:41 UTC

NP-MRD ID

NP0309168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione

Description

Weddellianone B belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione. 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione is found in Clusia panapanari. Based on a literature review very few articles have been published on Weddellianone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205332D          

 42 43  0  0  0  0            999 V2000
    1.6471    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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 20 72  1  0
 20 73  1  0
M  END


  Mrv1652309112205332D          

 42 43  0  0  0  0            999 V2000
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    1.3650    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6131   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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   -2.8875    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   -2.8875    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0309168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(CC1(CC(CC=C(C)C)C(C)=C)C(=O)C(CC=C(C)C)C(=O)C(C(=O)C2=CC=CC=C2)C1=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O4/c1-24(2)16-19-30(27(7)8)22-38(23-31(28(9)10)20-17-25(3)4)36(41)32(21-18-26(5)6)35(40)33(37(38)42)34(39)29-14-12-11-13-15-29/h11-18,30-33H,7,9,19-23H2,1-6,8,10H3

> <INCHI_KEY>
JOHZHMWCVNCICX-UHFFFAOYSA-N

> <FORMULA>
C38H50O4

> <MOLECULAR_WEIGHT>
570.814

> <EXACT_MASS>
570.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.29366841772512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione

> <JCHEM_LOGP>
10.562100274333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.30280132373019

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.239710382230071

> <JCHEM_PKA_STRONGEST_BASIC>
-7.26631855505183

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
176.40459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.075   2.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.548   1.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.031   1.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.538   0.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.054   0.584   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.044  -0.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.561  -0.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.551  -1.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.088   1.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.011  -1.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.991  -1.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.464   0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.948   0.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.958  -0.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.441  -0.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.549  -1.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.086   1.119   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.454   1.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.971   1.229   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.927   2.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   22   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   32   11   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₄

Average Mass

570.8140 Da

Monoisotopic Mass

570.37091 Da

IUPAC Name

4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione

Traditional Name

4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(CC1(CC(CC=C(C)C)C(C)=C)C(=O)C(CC=C(C)C)C(=O)C(C(=O)C2=CC=CC=C2)C1=O)C(C)=C

InChI Identifier

InChI=1S/C38H50O4/c1-24(2)16-19-30(27(7)8)22-38(23-31(28(9)10)20-17-25(3)4)36(41)32(21-18-26(5)6)35(40)33(37(38)42)34(39)29-14-12-11-13-15-29/h11-18,30-33H,7,9,19-23H2,1-6,8,10H3

InChI Key

JOHZHMWCVNCICX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clusia panapanari	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Benzoylcyclohexane-1,3-diones

Alternative Parents

Substituents

Benzoylcyclohexane-1,3-dione
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
1,3-diketone
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.56	ChemAxon
pKa (Strongest Acidic)	5.24	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	176.4 m³·mol⁻¹	ChemAxon
Polarizability	66.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101420432

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione (NP0309168)

MOL for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

3D MOL for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

3D SDF for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

3D-SDF for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

PDB for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

3D PDB for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

SMILES for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

INCHI for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

Structure for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)

3D Structure for NP0309168 (4-benzoyl-2,2-bis[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-6-(3-methylbut-2-en-1-yl)cyclohexane-1,3,5-trione)