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Showing NP-Card for 5-Hexyldihydro-4-methyl-2(3H)-furanone (NP0337023)

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Record Information
Version2.0
Created at2024-09-11 08:56:06 UTC
Updated at2024-09-11 08:56:06 UTC
NP-MRD IDNP0337023
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hexyldihydro-4-methyl-2(3H)-furanone
Description Based on a literature review a small amount of articles have been published on 5-Hexyldihydro-4-methyl-2(3H)-furanone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)


  Mrv2104 05262311282D          

 13 13  0  0  0  0            999 V2000
    3.8551   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956   -0.9395    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
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)

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3D SDF for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)

  Mrv2104 05262311282D          

 13 13  0  0  0  0            999 V2000
    3.8551   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956   -0.9395    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
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1OC(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
XNRLAEXLQFIKEY-UHFFFAOYNA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.27407667668851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyl-4-methyloxolan-2-one

> <JCHEM_LOGP>
3.2318962116666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046106567948471

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.1265

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hexyl-4-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)
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PDB for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)
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       7.196  -1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.215   1.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.530  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.863  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.197  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.531  -1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.866   0.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.359   0.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.198  -1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.636  -0.609   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.167  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.605  -1.754   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    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    2    8   10                                                  
CONECT   10    7    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)
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SMILES for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)
CCCCCCC1OC(=O)CC1C
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INCHI for NP0337023 (5-Hexyldihydro-4-methyl-2(3H)-furanone)
InChI=1/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3
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SynonymsNot Available
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Name5-hexyl-4-methyloxolan-2-one
Traditional Name5-hexyl-4-methyloxolan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCC1OC(=O)CC1C
InChI Identifier
InChI=1/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3
InChI KeyXNRLAEXLQFIKEY-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
logP3.23ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.13 m³·mol⁻¹ChemAxon
Polarizability22.27 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 References