Mrv0541 05061311402D          

 11 11  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
   -1.4289    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
    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
  5  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01615

> <DATABASE_NAME>
YMDB

> <SMILES>
CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3

> <INCHI_KEY>
CHWNEIVBYREQRF-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75074072546328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-2-methoxyphenol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.469999283

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.30026611860602

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891012437808494

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.14430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylguaiacol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01615

> <GENERIC_NAME>
4-Ethyl-2-methoxyphenol

> <SYNONYMS>
1-Hydroxy-2-methoxy-4-allylbenzene; 1-Hydroxy-2-methoxy-4-prop-2-enylbenzene; 1-Hydroxy-2-methoxy-4-propenylbenzene; 1'-Acetoxyeugenol acetate; 2-Hydroxy-5-allylanisole; 2-Methoxy-1-hydroxy-4-allylbenzene; 2-Methoxy-4-(2-propenyl)phenol; 2-Methoxy-4-(3-propenyl)phenol; 2-methoxy-4-(prop-2-en-1-yl)phenol; 2-Methoxy-4-allylphenol; 2-Methoxy-4-ethylphenol; 2-Methoxy-4-prop-2-enylphenol; 4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate; 4-Allyl-1-hydroxy-2-methoxybenzene; 4-allyl-2-methoxy-Phenol; 4-allyl-2-methoxyphenol; 4-Allylcatechol 2-methyl ether; 4-Allylcatechol-2-methyl ether; 4-Allylguaiacol; 4-ethyl guiacol; 4-Ethyl-2-methoxyphenol; 4-ethyl-2-methoxyphenol (4-ethylguaiacol); 4-Ethyl-2-metoxy phenol; 4-Ethylguaiacol; 4-Hydroxy-3-methoxy ethylbenzene; 4-Hydroxy-3-methoxy-1-allylbenzene; 4-Hydroxy-3-methoxyallylbenzene; 5-Allylguaiacol; Allylguaiacol; Caryophyllic acid; Engenol; ethylguiacol (4-ethyl-2-methoxyphenol); Eugenic acid; Eugenol; guaiacol, 4-ethyl; P-allylguaiacol; p-Ethyl-2-methoxyphenol; p-Ethylguaiacol; P-eugenol; Phenol, 2-methoxy-4-(2-propenyl)-; Phenol, 2-methoxy-4-ethyl; Phenol, 4-ethyl-2-methoxy-; Synthetic eugenol

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