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Showing NP-Card for 4-methylbicyclo[3.2.1]oct-3-en-2-one (NP0085714)

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Record Information
Version2.0
Created at2022-04-29 06:11:33 UTC
Updated at2022-04-29 06:11:33 UTC
NP-MRD IDNP0085714
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methylbicyclo[3.2.1]oct-3-en-2-one
DescriptionBicyclo[3.2.1]Oct-3-en-2-one, 4-methyl- belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 4-methylbicyclo[3.2.1]oct-3-en-2-one is found in Citrus limon . Based on a literature review very few articles have been published on Bicyclo[3.2.1]Oct-3-en-2-one, 4-methyl-.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)


  Mrv1652304292208112D          

 10 11  0  0  0  0            999 V2000
    2.9444    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6241   -0.0935    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.1611   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    1.3831   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.5597   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.6767   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.3840   -0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7361    0.0495    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -0.8332    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -0.9815   -0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7664   -0.7868   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.8891    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -0.6773    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.6686   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.2058   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    0.5157   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    0.9914    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.4040    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.3859    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -1.8502    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -1.9349   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.6806   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.5197   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  2  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  6
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)


  Mrv1652304292208112D          

 10 11  0  0  0  0            999 V2000
    2.9444    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2CCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-6-4-9(10)8-3-2-7(6)5-8/h4,7-8H,2-3,5H2,1H3

> <INCHI_KEY>
FPPYDYAQKZHWRA-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.194

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.305375582995094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbicyclo[3.2.1]oct-3-en-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.0956584980000006

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.768492222339848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6661035536824205

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.9436

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylbicyclo[3.2.1]oct-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)

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PDB for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.496   2.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.536   1.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.035   2.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.831   1.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831  -0.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.035  -1.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.602   0.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.204   0.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.536  -1.035   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.496  -2.239   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    3                                                       
CONECT    8    2    9                                                       
CONECT    9    8    6   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)
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SMILES for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)
CC1=CC(=O)C2CCC1C2
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INCHI for NP0085714 (4-methylbicyclo[3.2.1]oct-3-en-2-one)
InChI=1S/C9H12O/c1-6-4-9(10)8-3-2-7(6)5-8/h4,7-8H,2-3,5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12O
Average Mass136.1940 Da
Monoisotopic Mass136.08882 Da
IUPAC Name4-methylbicyclo[3.2.1]oct-3-en-2-one
Traditional Name4-methylbicyclo[3.2.1]oct-3-en-2-one
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)C2CCC1C2
InChI Identifier
InChI=1S/C9H12O/c1-6-4-9(10)8-3-2-7(6)5-8/h4,7-8H,2-3,5H2,1H3
InChI KeyFPPYDYAQKZHWRA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus limonPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclohexenones  
Alternative Parents
Substituents
  • Cyclohexenone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP1.97ALOGPS
logP2.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.77ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.94 m³·mol⁻¹ChemAxon
Polarizability15.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00055680  
Chemspider ID491730  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound565676  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available