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Showing NP-Card for 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one (NP0337368)

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Record Information
Version2.0
Created at2024-09-11 10:31:54 UTC
Updated at2024-09-11 10:31:54 UTC
NP-MRD IDNP0337368
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one
Description3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-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. Based on a literature review very few articles have been published on 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)


  Mrv2104 05262313042D          

 10 10  0  0  0  0            999 V2000
   -1.3160    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

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3D SDF for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

  Mrv2104 05262313042D          

 10 10  0  0  0  0            999 V2000
   -1.3160    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(O)C(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3

> <INCHI_KEY>
RSVAFMGHIDKYKB-UHFFFAOYNA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.182

> <EXACT_MASS>
140.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.261152781711338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

> <JCHEM_LOGP>
1.497740441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.408624164098967

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612927790623383

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.1387

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)
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PDB for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.457   2.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.574   2.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.136   0.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.820   0.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.574   1.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.672   0.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.344  -1.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.196  -1.211   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.249  -2.456   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.101  -2.456   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    6                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)
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SMILES for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)
CCC1=C(O)C(=O)CC1C
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INCHI for NP0337368 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)
InChI=1/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC8H12O2
Average Mass140.1820 Da
Monoisotopic Mass140.08373 Da
IUPAC Name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Traditional Name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CCC1=C(O)C(=O)CC1C
InChI Identifier
InChI=1/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
InChI KeyRSVAFMGHIDKYKB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • Enol
    • 

  • 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
logP1.5ChemAxon
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.14 m³·mol⁻¹ChemAxon
Polarizability15.26 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available