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Showing NP-Card for 1-(2-Furanyl)-1-octanone (NP0336848)

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Record Information
Version2.0
Created at2024-09-11 08:06:43 UTC
Updated at2024-09-11 08:06:43 UTC
NP-MRD IDNP0336848
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2-Furanyl)-1-octanone
Description1-(2-Furanyl)-1-octanone, also known as 2-octanoylfuran or furan, 2-octanoyl, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(2-Furanyl)-1-octanone is a thermal degradation product of laminated polyethylene terephthalate food packaging materials. 1-(2-Furanyl)-1-octanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336848 (1-(2-Furanyl)-1-octanone)


  Mrv0541 05061311502D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  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 NP0336848 (1-(2-Furanyl)-1-octanone)

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3D SDF for NP0336848 (1-(2-Furanyl)-1-octanone)

  Mrv0541 05061311502D          

 14 14  0  0  0  0            999 V2000
    5.0926    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3

> <INCHI_KEY>
OQMUCISCOICEGC-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.07544600330674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-2-yl)octan-1-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.514519150666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.419897238843781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179129852992907

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
56.4836

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)octan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336848 (1-(2-Furanyl)-1-octanone)
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PDB for NP0336848 (1-(2-Furanyl)-1-octanone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.506   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.173   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.174   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.508   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.175   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.842   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.337   2.469   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    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    7   14                                                       
CONECT   11    8   12   13                                                  
CONECT   12    9   11   14                                                  
CONECT   13   11                                                            
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 NP0336848 (1-(2-Furanyl)-1-octanone)
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SMILES for NP0336848 (1-(2-Furanyl)-1-octanone)
CCCCCCCC(=O)C1=CC=CO1
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INCHI for NP0336848 (1-(2-Furanyl)-1-octanone)
InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3
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Synonyms
ValueSource
1-(2-Furyl)-1-octanoneHMDB
2-OctanoylfuranHMDB
Furan, 2-octanoylHMDB
Chemical FormulaC12H18O2
Average Mass194.2701 Da
Monoisotopic Mass194.13068 Da
IUPAC Name1-(furan-2-yl)octan-1-one
Traditional Name1-(furan-2-yl)octan-1-one
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3
InChI KeyOQMUCISCOICEGC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP3.84ALOGPS
logP3.51ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.42ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.48 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040439  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020184  
KNApSAcK IDNot Available
Chemspider ID198965  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound228593  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available