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Showing NP-Card for 2-Heptyl-4-methyl-gamma-butyrolactone (NP0336791)

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Record Information
Version2.0
Created at2024-09-11 07:50:29 UTC
Updated at2024-09-11 07:50:30 UTC
NP-MRD IDNP0336791
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Heptyl-4-methyl-gamma-butyrolactone
Description Based on a literature review very few articles have been published on 2-Heptyl-4-methyl-gamma-butyrolactone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)


  Mrv2104 05262310222D          

 14 14  0  0  0  0            999 V2000
   -3.2588    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    5.3252    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)

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3D SDF for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)

  Mrv2104 05262310222D          

 14 14  0  0  0  0            999 V2000
   -3.2588    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    5.3252    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
ZFKUTGNRVJOCIO-UHFFFAOYNA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.302051591261232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-heptyl-5-methyloxolan-2-one

> <JCHEM_LOGP>
3.7765245986666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080878536098862

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.90740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-heptyl-5-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)
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PDB for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)
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      -6.083   7.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.222   8.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.749   8.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.416   7.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.082   8.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.748   7.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.585   8.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.919   7.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.660   7.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.690   8.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.253   8.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.414   9.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.269  10.651   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.920   9.940   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   11                                                       
CONECT   10    2    9   14                                                  
CONECT   11    8    9   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)
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SMILES for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)
CCCCCCCC1CC(C)OC1=O
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INCHI for NP0336791 (2-Heptyl-4-methyl-gamma-butyrolactone)
InChI=1/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3
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Synonyms
ValueSource
2-Heptyl-4-methyl-g-butyrolactoneGenerator
2-Heptyl-4-methyl-γ-butyrolactoneGenerator
Chemical FormulaC12H22O2
Average Mass198.3060 Da
Monoisotopic Mass198.16198 Da
IUPAC Name3-heptyl-5-methyloxolan-2-one
Traditional Name3-heptyl-5-methyloxolan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCC1CC(C)OC1=O
InChI Identifier
InChI=1/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3
InChI KeyZFKUTGNRVJOCIO-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
logP3.78ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.91 m³·mol⁻¹ChemAxon
Polarizability24.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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