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Showing NP-Card for 1-Isopropyl-2,3-dimethylcyclopentane (NP0337139)

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Record Information
Version2.0
Created at2024-09-11 09:29:04 UTC
Updated at2024-09-11 09:29:05 UTC
NP-MRD IDNP0337139
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Isopropyl-2,3-dimethylcyclopentane
Description1-Isopropyl-2,3-dimethylcyclopentane belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review very few articles have been published on 1-Isopropyl-2,3-dimethylcyclopentane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)


  Mrv2104 05262312012D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
   -0.8843    0.8843    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
    0.5678    1.9393    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
   -0.0997    0.6294    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
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)

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3D SDF for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)

  Mrv2104 05262312012D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
   -0.8843    0.8843    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
    0.5678    1.9393    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
   -0.0997    0.6294    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
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(C)C1C

> <INCHI_IDENTIFIER>
InChI=1/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3

> <INCHI_KEY>
MKEWIKKSNRXXFU-UHFFFAOYNA-N

> <FORMULA>
C10H20

> <MOLECULAR_WEIGHT>
140.27

> <EXACT_MASS>
140.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.726309087596036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-3-(propan-2-yl)cyclopentane

> <JCHEM_LOGP>
3.815488375333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.800399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-2,3-dimethylcyclopentane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)
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PDB for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)
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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   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       1.060   2.080   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    1    2   10                                                  
CONECT    8    3    5    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    6    7    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)
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SMILES for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)
CC(C)C1CCC(C)C1C
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INCHI for NP0337139 (1-Isopropyl-2,3-dimethylcyclopentane)
InChI=1/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3
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SynonymsNot Available
Chemical FormulaC10H20
Average Mass140.2700 Da
Monoisotopic Mass140.15650 Da
IUPAC Name1,2-dimethyl-3-(propan-2-yl)cyclopentane
Traditional Name1-isopropyl-2,3-dimethylcyclopentane
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)C1C
InChI Identifier
InChI=1/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3
InChI KeyMKEWIKKSNRXXFU-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 monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Cycloalkane
    • 

  • Saturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • 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
logP3.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.8 m³·mol⁻¹ChemAxon
Polarizability18.73 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