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>
T3D3230

> <DATABASE_NAME>
t3db

> <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

> <T3DB_ID>
T3D3230

> <NAME>
2-Methoxy-4-propylphenol

> <CAS>
2785-87-7

> <SYNONYMS>
(4-Hydroxy-3-methoxyphenyl)propane; 1-(4-Hydroxy-3-methoxyphenyl)propane; 1-Propyl-3-methoxy-4-hydroxybenzene; 2-Methoxy-4-(1-propyl)phenol; 2-Methoxy-4-N-propylphenol; 2-Methoxy-4-propyl-Phenol; 2-Methoxy-4-propylphenol (p-propylguaiacol); 2-Methoxy-4-propylphenol, 9CI; 4-Hydroxy-3-methoxypropylbenzene; 4-Propyl-2-methoxyphenol; 4-Propyl-2-methoxyphenol (4-propylguaiacol); 4-Propyl-Guaiacol; 4-Propyl-O-methoxyphenol; 4-Propylguaiacol; 5-Propyl-O-hydroxyanisole; Cerulignol; Coerulignol; Dihydroeugenol; Eugenol dihydro; Guaiacylpropane; P-N-Propylguaiacol; P-Propylguaiacol; Phenol, 4-propyl, 2-methoxy; Propylguaiacol

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Fragrance Toxin; Lachrymator; Household Toxin; Synthetic Compound

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