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Showing NP-Card for 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene (NP0337891)

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Record Information
Version2.0
Created at2024-09-11 12:54:44 UTC
Updated at2024-09-11 12:54:44 UTC
NP-MRD IDNP0337891
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethoxy-1-methyl-4-(1-methylethyl)benzene
Description2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, also known as 2-ethoxy-4-isopropyl-1-methylbenzene or 5-[(1-thioxoethyl)amino]-2-pyridinecarboxylic acid, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene is a carrot, herbal, and spicy tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)


  Mrv0541 05061309412D          

 13 13  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
    1.4289    2.4750    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
   -0.7145   -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    0.8250    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   -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    0.0000    0.0000 C   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
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
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3D MOL for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

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3D SDF for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

  Mrv0541 05061309412D          

 13 13  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
    1.4289    2.4750    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
   -0.7145   -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    0.8250    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   -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    0.0000    0.0000 C   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
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1=C(C)C=CC(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3

> <INCHI_KEY>
DOTAGKFIHPPPTK-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.94986344712122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-1-methyl-4-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.930813045

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836419722642015

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
56.50180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-4-isopropyl-1-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)
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PDB for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)
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      -2.667  -3.080   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       2.667   4.620   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      -1.334  -2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   13                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   11   12                                                       
CONECT    9    2    3   11                                                  
CONECT   10    4    6   12                                                  
CONECT   11    7    8    9                                                  
CONECT   12    8   10   13                                                  
CONECT   13    5   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)
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SMILES for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)
CCOC1=C(C)C=CC(=C1)C(C)C
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INCHI for NP0337891 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)
InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3
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Synonyms
ValueSource
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, 9ciHMDB
2-Ethoxy-4-isopropyl-1-methylbenzeneHMDB
5-[(1-Thioxoethyl)amino]-2-pyridinecarboxylic acidHMDB
Carvacryl ethyl etherHMDB
FEMA 2246HMDB
Pyridine deriv. 28HMDB
Chemical FormulaC12H18O
Average Mass178.2707 Da
Monoisotopic Mass178.13577 Da
IUPAC Name2-ethoxy-1-methyl-4-(propan-2-yl)benzene
Traditional Name2-ethoxy-4-isopropyl-1-methylbenzene
CAS Registry NumberNot Available
SMILES
CCOC1=C(C)C=CC(=C1)C(C)C
InChI Identifier
InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3
InChI KeyDOTAGKFIHPPPTK-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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • P-cymene
    • 

  • Aromatic monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Phenylpropane
    • 

  • Cumene
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Toluene
    • 

  • Benzenoid
    • 

  • 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
logP4.68ALOGPS
logP3.93ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.5 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037272  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016290  
KNApSAcK IDNot Available
Chemspider ID459543  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527268  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References