NP-MRD: Showing NP-Card for 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene (NP0337025)

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Record Information

Version

2.0

Created at

2024-09-11 08:56:38 UTC

Updated at

2024-09-11 08:56:38 UTC

NP-MRD ID

NP0337025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Ethoxy-1-methoxy-4-(1-propenyl)benzene

Description

2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, also known as isochavibetol ethyl ether, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene has been detected, but not quantified in, herbs and spices and tea. This could make 2-ethoxy-1-methoxy-4-(1-propenyl)benzene a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216022D          

 14 14  0  0  0  0            999 V2000
    0.7147    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8557    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
  3  8  2  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
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1=C(OC)C=CC(\C=C/C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4-

> <INCHI_KEY>
MEZOHEWMHLQBII-XQRVVYSFSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.168816585336707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.138048302

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598980318578945

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.092800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

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       1.334   3.464   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.332   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.666   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.666  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.666  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.000  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.000  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.000  -2.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.666  -3.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, 9ci	HMDB
Isochavibetol ethyl ether	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Mass

192.2542 Da

Monoisotopic Mass

192.11503 Da

IUPAC Name

2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

Traditional Name

2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

CAS Registry Number

Not Available

SMILES

CCOC1=C(OC)C=CC(\C=C/C)=C1

InChI Identifier

InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4-

InChI Key

MEZOHEWMHLQBII-XQRVVYSFSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
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	3.94	ALOGPS
logP	3.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.09 m³·mol⁻¹	ChemAxon
Polarizability	22.17 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

HMDB0039496

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019103

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene (NP0337025)

MOL for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D MOL for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D SDF for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D-SDF for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

PDB for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D PDB for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

SMILES for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

INCHI for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

Structure for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D Structure for NP0337025 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)