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Showing NP-Card for Pentyl benzoate (NP0049615)

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Record Information
Version2.0
Created at2022-03-17 21:15:20 UTC
Updated at2022-03-17 21:15:20 UTC
NP-MRD IDNP0049615
Secondary Accession NumbersNone
Natural Product Identification
Common NamePentyl benzoate
Description Pentyl benzoate is found in Helianthus annuus.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049615 (Pentyl benzoate)


  Mrv0541 02241216482D          

 14 14  0  0  0  0            999 V2000
    3.2137    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.0000    0.0000 C   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0049615 (Pentyl benzoate)

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3D SDF for NP0049615 (Pentyl benzoate)

  Mrv0541 02241216482D          

 14 14  0  0  0  0            999 V2000
    3.2137    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.0000    0.0000 C   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

> <INCHI_KEY>
QKNZNUNCDJZTCH-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.521136691178995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl benzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.7451904596666665

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653458317021

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049615 (Pentyl benzoate)
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PDB for NP0049615 (Pentyl benzoate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.999   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.665   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.333   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.999   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.665   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.666   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.000   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.000   2.309   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.331   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.331  -1.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.665   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.665  -2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.999  -1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.999   0.000   0.000  0.00  0.00           C+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0049615 (Pentyl benzoate)
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SMILES for NP0049615 (Pentyl benzoate)
CCCCCOC(=O)C1=CC=CC=C1
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INCHI for NP0049615 (Pentyl benzoate)
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
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Synonyms
ValueSource
Pentyl benzoic acidGenerator
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Namepentyl benzoate
Traditional Namepentyl benzoate
CAS Registry Number2049-96-9
SMILES
CCCCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChI KeyQKNZNUNCDJZTCH-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helianthus annuusLOTUS Database
Helianthus annuus L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acid esters  
Alternative Parents
Substituents
  • Benzoate ester
    • 

  • Benzoyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP4.09ALOGPS
logP3.75ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.56 m³·mol⁻¹ChemAxon
Polarizability22.52 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 IDFDB020051  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16296  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available