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Showing NP-Card for 4-methoxycyclohept-4-en-1-one (NP0211994)

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Record Information
Version2.0
Created at2022-09-05 10:30:48 UTC
Updated at2022-09-05 10:30:48 UTC
NP-MRD IDNP0211994
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methoxycyclohept-4-en-1-one
Description4-Methoxycyclohept-4-en-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 4-methoxycyclohept-4-en-1-one is found in Zanthoxylum ailanthoides. 4-Methoxycyclohept-4-en-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0211994 (4-methoxycyclohept-4-en-1-one)


  Mrv1533004161502112D          

 10 10  0  0  0  0            999 V2000
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   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  2  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for NP0211994 (4-methoxycyclohept-4-en-1-one)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1636   -0.5156   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.2816    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.2170    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -0.9777    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -1.4985   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -0.5104    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.7483   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.2954   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.4463   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    1.5018   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -0.2265    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.3747   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -1.6019   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -1.7611    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -2.3601    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -1.8956   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.0086   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.3490    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    2.4897   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    0.9918   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    1.8126    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    2.2953   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0211994 (4-methoxycyclohept-4-en-1-one)


  Mrv1533004161502112D          

 10 10  0  0  0  0            999 V2000
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   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  2  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CCCC(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-10-8-4-2-3-7(9)5-6-8/h4H,2-3,5-6H2,1H3

> <INCHI_KEY>
AKRJETUMTUDQFT-UHFFFAOYSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.182

> <EXACT_MASS>
140.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.2189847934609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxycyclohept-4-en-1-one

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8569143033333335

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.788922605266198

> <JCHEM_PKA_STRONGEST_BASIC>
-4.739118365167029

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.7625

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxycyclohept-4-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0211994 (4-methoxycyclohept-4-en-1-one)

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PDB for NP0211994 (4-methoxycyclohept-4-en-1-one)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.986   1.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.161  -2.216   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.211   1.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0211994 (4-methoxycyclohept-4-en-1-one)
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SMILES for NP0211994 (4-methoxycyclohept-4-en-1-one)
COC1=CCCC(=O)CC1
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INCHI for NP0211994 (4-methoxycyclohept-4-en-1-one)
InChI=1S/C8H12O2/c1-10-8-4-2-3-7(9)5-6-8/h4H,2-3,5-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12O2
Average Mass140.1820 Da
Monoisotopic Mass140.08373 Da
IUPAC Name4-methoxycyclohept-4-en-1-one
Traditional Name4-methoxycyclohept-4-en-1-one
CAS Registry NumberNot Available
SMILES
COC1=CCCC(=O)CC1
InChI Identifier
InChI=1S/C8H12O2/c1-10-8-4-2-3-7(9)5-6-8/h4H,2-3,5-6H2,1H3
InChI KeyAKRJETUMTUDQFT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zanthoxylum ailanthoidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclic ketones  
Alternative Parents
Substituents
  • Cyclic ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP0.92ALOGPS
logP0.86ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)19.79ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.76 m³·mol⁻¹ChemAxon
Polarizability15.22 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 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 Compound130031477  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]