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Showing NP-Card for 4-Methylphenyl octanoate (NP0336572)

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Record Information
Version2.0
Created at2024-09-11 06:55:00 UTC
Updated at2024-09-11 06:55:01 UTC
NP-MRD IDNP0336572
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methylphenyl octanoate
Description4-Methylphenyl octanoate, also known as fema 3733 or narcissin K, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Methylphenyl octanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methylphenyl octanoate is an animal, fecal, and green tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336572 (4-Methylphenyl octanoate)


  Mrv0541 05061309582D          

 17 17  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0336572 (4-Methylphenyl octanoate)

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3D SDF for NP0336572 (4-Methylphenyl octanoate)

  Mrv0541 05061309582D          

 17 17  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3

> <INCHI_KEY>
ALRYNTSLFYRKGF-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.426973446618483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylphenyl octanoate

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.017307351666667

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180090576638008

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.8635

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylphenyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336572 (4-Methylphenyl octanoate)
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PDB for NP0336572 (4-Methylphenyl octanoate)
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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   15                                                       
CONECT    9   11   13                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   14                                                       
CONECT   13    2    9   10                                                  
CONECT   14   11   12   17                                                  
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0336572 (4-Methylphenyl octanoate)
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SMILES for NP0336572 (4-Methylphenyl octanoate)
CCCCCCCC(=O)OC1=CC=C(C)C=C1
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INCHI for NP0336572 (4-Methylphenyl octanoate)
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
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Synonyms
ValueSource
4-Methylphenyl octanoic acidGenerator
FEMA 3733HMDB
N-Octanoic acid p-tolyl esterHMDB
Narcissin KHMDB
Octanoic acid, 4-methylphenyl esterHMDB
Octanoic acid, p-tolyl esterHMDB
p-Cresyl caprylateHMDB
p-Cresyl capyrlateHMDB
p-Cresyl octanoateHMDB
p-Methylphenyl octanoateHMDB
p-Tolyl caprylateHMDB
p-Tolyl N-octanoateHMDB
p-Tolyl octanoateHMDB
Para-tolyl octanoateHMDB
Chemical FormulaC15H22O2
Average Mass234.3340 Da
Monoisotopic Mass234.16198 Da
IUPAC Name4-methylphenyl octanoate
Traditional Name4-methylphenyl octanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)OC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChI KeyALRYNTSLFYRKGF-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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol esters  
Sub ClassNot Available
Direct ParentPhenol esters  
Alternative Parents
Substituents
  • Phenol ester
    • 

  • Phenoxy compound
    • 

  • Toluene
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP5.31ALOGPS
logP5.02ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity69.86 m³·mol⁻¹ChemAxon
Polarizability28.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037710  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016838  
KNApSAcK IDNot Available
Chemspider ID39230  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43046  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available