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Showing NP-Card for 2-methyl-4-(prop-2-en-1-yl)phenol (NP0181379)

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Record Information
Version2.0
Created at2022-09-03 19:53:05 UTC
Updated at2022-09-03 19:53:05 UTC
NP-MRD IDNP0181379
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-4-(prop-2-en-1-yl)phenol
Description2-Methyl-4-allylphenol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 2-methyl-4-(prop-2-en-1-yl)phenol is found in Chrysanthemum zawadskii and Ocimum tenuiflorum. Based on a literature review very few articles have been published on 2-Methyl-4-allylphenol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)


  Mrv1652309032221532D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4971    1.1936   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.0590   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.1981   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.7259   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -0.6507   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.2142   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.1614   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.6088    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.0983    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.5070    2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -0.3420    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.3773   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    2.0255   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.2478   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -1.9522   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -1.6271    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.9394   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.1458   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.6589   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.3688    3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.0963    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    1.5816    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.3828    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  2  0
 11  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
  3 15  1  0
  3 16  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
M  END
Download

3D SDF for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)


  Mrv1652309032221532D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(CC=C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7,11H,1,4H2,2H3

> <INCHI_KEY>
BEYRARVOHDHKTG-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.969302655735973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4-(prop-2-en-1-yl)phenol

> <JCHEM_LOGP>
3.2816726166666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.861444068013427

> <JCHEM_PKA_STRONGEST_BASIC>
-5.944156864113773

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.3674

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-(prop-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)

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PDB for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)
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SMILES for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)
CC1=CC(CC=C)=CC=C1O
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INCHI for NP0181379 (2-methyl-4-(prop-2-en-1-yl)phenol)
InChI=1S/C10H12O/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7,11H,1,4H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O
Average Mass148.2050 Da
Monoisotopic Mass148.08882 Da
IUPAC Name2-methyl-4-(prop-2-en-1-yl)phenol
Traditional Name2-methyl-4-(prop-2-en-1-yl)phenol
CAS Registry NumberNot Available
SMILES
CC1=CC(CC=C)=CC=C1O
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7,11H,1,4H2,2H3
InChI KeyBEYRARVOHDHKTG-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 Origin
Species NameSourceReference
Chrysanthemum zawadskiiLOTUS Database
Ocimum tenuiflorumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassCresols  
Direct ParentOrtho cresols  
Alternative Parents
Substituents
  • O-cresol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Toluene
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • 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
logP3.28ChemAxon
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.37 m³·mol⁻¹ChemAxon
Polarizability16.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11300785  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13660470  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]