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Showing NP-Card for 2-Methoxy-4-propylphenol (NP0333866)

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Record Information
Version2.0
Created at2024-09-09 21:01:16 UTC
Updated at2024-09-09 21:01:16 UTC
NP-MRD IDNP0333866
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methoxy-4-propylphenol
DescriptionFlavouring ingredient
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333866 (2-Methoxy-4-propylphenol)


  Mrv0541 09061400452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -2.4750    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   -1.6500    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   -0.0000    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
    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0333866 (2-Methoxy-4-propylphenol)

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3D SDF for NP0333866 (2-Methoxy-4-propylphenol)

  Mrv0541 09061400452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -2.4750    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   -1.6500    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   -0.0000    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
    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

> <INCHI_KEY>
PXIKRTCSSLJURC-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.779049786264128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-propylphenol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9145679479999997

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.288998070821588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891052329275539

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.74530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, 2-methoxy-4-propyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333866 (2-Methoxy-4-propylphenol)
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PDB for NP0333866 (2-Methoxy-4-propylphenol)
HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   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  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    4    5    7                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    9                                                            
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0333866 (2-Methoxy-4-propylphenol)
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SMILES for NP0333866 (2-Methoxy-4-propylphenol)
CCCC1=CC(OC)=C(O)C=C1
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INCHI for NP0333866 (2-Methoxy-4-propylphenol)
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
(4-Hydroxy-3-methoxyphenyl)propaneHMDB
1-(4-Hydroxy-3-methoxyphenyl)propaneHMDB
1-Propyl-3-methoxy-4-hydroxybenzeneHMDB
2-Methoxy-4-(1-propyl)phenolHMDB
2-Methoxy-4-N-propylphenolHMDB
2-Methoxy-4-propyl-phenolHMDB
2-Methoxy-4-propylphenol (p-propylguaiacol)HMDB
2-Methoxy-4-propylphenol, 9ciHMDB
4-Hydroxy-3-methoxypropylbenzeneHMDB
4-Propyl-2-methoxyphenolHMDB
4-Propyl-2-methoxyphenol (4-propylguaiacol)HMDB
4-Propyl-guaiacolHMDB
4-Propyl-O-methoxyphenolHMDB
4-PropylguaiacolHMDB
5-Propyl-O-hydroxyanisoleHMDB
CerulignolHMDB
CoerulignolHMDB
DihydroeugenolHMDB
Eugenol dihydroHMDB
GuaiacylpropaneHMDB
p-N-PropylguaiacolHMDB
p-PropylguaiacolHMDB
Phenol, 4-propyl, 2-methoxyHMDB
PropylguaiacolHMDB
Chemical FormulaC10H14O2
Average Mass166.2170 Da
Monoisotopic Mass166.09938 Da
IUPAC Name2-methoxy-4-propylphenol
Traditional Namephenol, 2-methoxy-4-propyl-
CAS Registry NumberNot Available
SMILES
CCCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
InChI KeyPXIKRTCSSLJURC-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Phenylpropane
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • 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
logP2.87ALOGPS
logP2.91ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability18.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032135  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008859  
KNApSAcK IDNot Available
Chemspider ID16763  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17739  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available