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Showing NP-Card for prenyl benzoate (NP0218307)

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Record Information
Version2.0
Created at2022-09-05 18:55:47 UTC
Updated at2022-09-05 18:55:48 UTC
NP-MRD IDNP0218307
Secondary Accession NumbersNone
Natural Product Identification
Common Nameprenyl benzoate
DescriptionPrenyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Prenyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Prenyl benzoate is a balsam, chocolate, and fruity tasting compound. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0218307 (prenyl benzoate)


  Mrv1652309122018222D          

 14 14  0  0  0  0            999 V2000
 9999.260910000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9755 9999.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.260910001.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.690910000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4042 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119610000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8329 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119610001.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5468 9999.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.832410000.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1178 9999.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1178 9999.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8323 9998.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5468 9999.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
Download

3D MOL for NP0218307 (prenyl benzoate)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3296   -0.7228   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.2899    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.5637    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.0909    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -1.1559    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -0.9257    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.2611   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.1995   -1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.0850   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    0.5785   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    0.7318   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.2176   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.4533    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -0.5897    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -0.4037   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.0039   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -1.6641   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    1.8065    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    2.3773   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    1.5145   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    0.8425    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.7510    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -1.8014    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.0021   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2633   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    0.3201   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -0.8667    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -1.1141    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for NP0218307 (prenyl benzoate)


  Mrv1652309122018222D          

 14 14  0  0  0  0            999 V2000
 9999.260910000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9755 9999.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.260910001.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.690910000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4042 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119610000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8329 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119610001.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5468 9999.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.832410000.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1178 9999.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1178 9999.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8323 9998.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5468 9999.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

> <INCHI_KEY>
INVWRXWYYVMFQC-UHFFFAOYSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.640528248890078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl benzoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.3379688696666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.899829581198305

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.20150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0218307 (prenyl benzoate)

Download
PDB for NP0218307 (prenyl benzoate)
HEADER    PROTEIN                                 12-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.2878667.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8666.6218666.630   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8665.2878668.939   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8667.9568667.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.2888666.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.6238667.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.9558666.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.6238668.939   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.9548666.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.6208667.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.2878666.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.2878665.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6208664.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.9548665.090   0.000  0.00  0.00           C+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   14    1                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0218307 (prenyl benzoate)
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SMILES for NP0218307 (prenyl benzoate)
CC(C)=CCOC(=O)C1=CC=CC=C1
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INCHI for NP0218307 (prenyl benzoate)
InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Prenyl benzoic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-benzoateHMDB
2-Buten-1-ol, 3-methyl-, benzoateHMDB
3-Methyl-2-butenyl benzoateHMDB
3-Methylbut-2-enyl benzoateHMDB
Benzoic acid, 3-methyl-2-butenyl esterHMDB
3-Methylbut-2-en-1-yl benzoic acidGenerator
2-Methyl-4-benzoyloxy-2-buteneHMDB
3-Methylbut-2-en-1-yl benzoateHMDB
Prenyl benzoateHMDB
Chemical FormulaC12H14O2
Average Mass190.2384 Da
Monoisotopic Mass190.09938 Da
IUPAC Name3-methylbut-2-en-1-yl benzoate
Traditional Name3-methylbut-2-en-1-yl benzoate
CAS Registry NumberNot Available
SMILES
CC(C)=CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChI KeyINVWRXWYYVMFQC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.26ALOGPS
logP3.34ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.2 m³·mol⁻¹ChemAxon
Polarizability21.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032488  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010134  
KNApSAcK IDNot Available
Chemspider ID19991  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21265  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]