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Showing NP-Card for 5-[(1e)-oct-1-en-1-yl]oxolan-2-one (NP0328734)

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Record Information
Version2.0
Created at2022-09-12 12:29:06 UTC
Updated at2022-09-12 12:29:06 UTC
NP-MRD IDNP0328734
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-[(1e)-oct-1-en-1-yl]oxolan-2-one
Description(E)-dodec-5-en-4-olide belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on (e)-dodec-5-en-4-olide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)


  Mrv1652309122214292D          

 14 14  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 O   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  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2213   -0.4611   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -1.3254   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -0.5726    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.5833    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    0.1216    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.3719    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    1.0359   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.2188   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.5226   -0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7309   -0.4134    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    0.0336   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.8990   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.8275   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    0.5045   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    0.2316   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    0.0503   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.1379   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.7658   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -2.1137   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.2851    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.2287    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.3325    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.1068    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.4297   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.4957    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    2.0654   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    1.8731    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    1.7970   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -1.0157   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -1.5185   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    0.3878    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.3817    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    0.5647    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -0.9001   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
M  END
Download

3D SDF for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)


  Mrv1652309122214292D          

 14 14  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 O   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  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h7-8,11H,2-6,9-10H2,1H3/b8-7+

> <INCHI_KEY>
ADZMLQKJPQFTIS-BQYQJAHWSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.068309324198275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-oct-1-en-1-yl]oxolan-2-one

> <JCHEM_LOGP>
3.550046518666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053370883629111

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.819500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-oct-1-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)

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PDB for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.057  -8.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.277  -9.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.945  -8.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.581  -8.641   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.019  -9.624   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)
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SMILES for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)
CCCCCC\C=C\C1CCC(=O)O1
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INCHI for NP0328734 (5-[(1e)-oct-1-en-1-yl]oxolan-2-one)
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h7-8,11H,2-6,9-10H2,1H3/b8-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H20O2
Average Mass196.2900 Da
Monoisotopic Mass196.14633 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C\C1CCC(=O)O1
InChI Identifier
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h7-8,11H,2-6,9-10H2,1H3/b8-7+
InChI KeyADZMLQKJPQFTIS-BQYQJAHWSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassGamma butyrolactones  
Direct ParentGamma butyrolactones  
Alternative Parents
Substituents
  • Gamma butyrolactone
    • 

  • Oxolane
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13436603  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18466382  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]