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Showing NP-Card for Cyclopentenyl propionate musk (NP0334273)

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Record Information
Version2.0
Created at2024-09-09 22:56:43 UTC
Updated at2024-09-09 22:56:43 UTC
NP-MRD IDNP0334273
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclopentenyl propionate musk
DescriptionFlavouring compound [Superscent]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334273 (Cyclopentenyl propionate musk)


  Mrv2104 05252301292D          

 19 19  0  0  0  0            999 V2000
   -3.1397    4.6221    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
   -1.1501   -0.7365    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
   -1.8628    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    3.8151    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
    0.9803   -0.1553    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
   -1.2274    2.4982    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
    0.5678    1.1143    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
   -2.1835    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    4.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
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3D MOL for NP0334273 (Cyclopentenyl propionate musk)

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3D SDF for NP0334273 (Cyclopentenyl propionate musk)

  Mrv2104 05252301292D          

 19 19  0  0  0  0            999 V2000
   -3.1397    4.6221    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
   -1.1501   -0.7365    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
   -1.8628    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    3.8151    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
    0.9803   -0.1553    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
   -1.2274    2.4982    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
    0.5678    1.1143    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
   -2.1835    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    4.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OCC(C)(C)CC1=C(C)CCC1C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3

> <INCHI_KEY>
RWSDULKUTPNPMB-UHFFFAOYNA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.90314498907479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-3-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]propyl propanoate

> <JCHEM_LOGP>
4.355698905333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030876519759858

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.94009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
musk cyclopentenyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334273 (Cyclopentenyl propionate musk)
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PDB for NP0334273 (Cyclopentenyl propionate musk)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.861   8.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.477   2.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.465   3.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.541   7.122   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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.291   4.663   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.076   6.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.931   7.676   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.756   5.139   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   17                                                            
CONECT    6   17                                                            
CONECT    7    1   16                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   15   17                                                       
CONECT   11   17   19                                                       
CONECT   12    2    3   14                                                  
CONECT   13    4    8   15                                                  
CONECT   14    9   12   15                                                  
CONECT   15   10   13   14                                                  
CONECT   16    7   18   19                                                  
CONECT   17    5    6   10   11                                             
CONECT   18   16                                                            
CONECT   19   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0334273 (Cyclopentenyl propionate musk)
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SMILES for NP0334273 (Cyclopentenyl propionate musk)
CCC(=O)OCC(C)(C)CC1=C(C)CCC1C(C)=C
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INCHI for NP0334273 (Cyclopentenyl propionate musk)
InChI=1/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H28O2
Average Mass264.4090 Da
Monoisotopic Mass264.20893 Da
IUPAC Name2,2-dimethyl-3-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]propyl propanoate
Traditional Namemusk cyclopentenyl propionate
CAS Registry NumberNot Available
SMILES
CCC(=O)OCC(C)(C)CC1=C(C)CCC1C(C)=C
InChI Identifier
InChI=1/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3
InChI KeyRWSDULKUTPNPMB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.36ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity79.94 m³·mol⁻¹ChemAxon
Polarizability31.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available