NP-MRD: Showing NP-Card for 2,6-Dimethoxy-4-(1-propenyl)phenol (NP0337467)

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Record Information

Version

2.0

Created at

2024-09-11 10:59:25 UTC

Updated at

2024-09-11 10:59:25 UTC

NP-MRD ID

NP0337467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-Dimethoxy-4-(1-propenyl)phenol

Description

2,6-Dimethoxy-4-(1-propenyl)phenol, also known as 4-(1-propenyl)-2,6-dimethoxy(e)-phenol, 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. 2,6-Dimethoxy-4-(1-propenyl)phenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethoxy-4-(1-propenyl)phenol is a sweet and spicy tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309412D          

 14 14  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
    2.8579    0.0000    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    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
    1.4289    0.8250    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    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

> <INCHI_KEY>
YFHOHYAUMDHSBX-SNAWJCMRSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.159751619951166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.477675025666666

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43758408979896

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604532713776408

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
56.32510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    5    6    7                                                  
CONECT    9    6   11   13                                                  
CONECT   10    7   11   14                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
CONECT   13    2    9                                                       
CONECT   14    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
2,6-Dimethoxy-4-propenyl phenol	HMDB
2,6-Dimethoxy-4-[(1E)-1-propenyl]phenol	HMDB
4-(1-Propenyl)-2,6-dimethoxy(e)-phenol	HMDB
4-(1-Propenyl)-2,6-dimethoxyphenol	HMDB
Phenol, 4-(1-propenyl)-2,6-dimethoxy	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Mass

194.2271 Da

Monoisotopic Mass

194.09429 Da

IUPAC Name

2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

Traditional Name

2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C)=CC(OC)=C1O

InChI Identifier

InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

InChI Key

YFHOHYAUMDHSBX-SNAWJCMRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	2.48	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.33 m³·mol⁻¹	ChemAxon
Polarizability	21.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0037271

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016289

KNApSAcK ID

Not Available

Chemspider ID

4509721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,6-Dimethoxy-4-(1-propenyl)phenol (NP0337467)

MOL for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D MOL for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D SDF for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D-SDF for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

PDB for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D PDB for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

SMILES for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

INCHI for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

Structure for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D Structure for NP0337467 (2,6-Dimethoxy-4-(1-propenyl)phenol)