Np mrd loader

Showing NP-Card for 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one (NP0338162)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:06:45 UTC
Updated at2024-09-11 14:06:45 UTC
NP-MRD IDNP0338162
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one
Description2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one, also known as fema 3552 or isojasmone, 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. 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one is a creamy, fatty, and floral tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)


  Mrv0541 05061309412D          

 12 12  0  0  0  0            999 V2000
   -1.7844   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

Download
3D SDF for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

  Mrv0541 05061309412D          

 12 12  0  0  0  0            999 V2000
   -1.7844   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CC1=C(C)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4-

> <INCHI_KEY>
GVONPEQEUQYVNH-PLNGDYQASA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.010640517444564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.0967138536666665

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.758587927621634

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.8994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)
Download
PDB for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.331  -5.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.426  -4.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   11                                                  
CONECT   10    6    7    9                                                  
CONECT   11    8    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)
Download
SMILES for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)
CC\C=C/CC1=C(C)C(=O)CC1
Download
INCHI for NP0338162 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)
InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4-
Download
View in JSmol
Synonyms
ValueSource
2-Methyl-3-(2-penten-1-yl)-2-cyclopenten-1-oneHMDB
2-Methyl-3-pent-2-enylcyclopent-2-enoneHMDB
FEMA 3552HMDB
IsojasmoneHMDB
Chemical FormulaC11H16O
Average Mass164.2441 Da
Monoisotopic Mass164.12012 Da
IUPAC Name2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one
Traditional Name2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC\C=C/CC1=C(C)C(=O)CC1
InChI Identifier
InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4-
InChI KeyGVONPEQEUQYVNH-PLNGDYQASA-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 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
logP3.36ALOGPS
logP3.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.9 m³·mol⁻¹ChemAxon
Polarizability20.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037294  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016313  
KNApSAcK IDNot Available
Chemspider ID30777180  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93481789  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available