Mrv0541 05061312152D          

 20 21  0  0  0  0            999 V2000
   -3.4624   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    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
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020767

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-3-4-5-14-9-10-15(20-14)8-6-13-7-11-16(18)17(12-13)19-2/h7,9-12,18H,3-6,8H2,1-2H3

> <INCHI_KEY>
VFYKGOGEJRZWKU-UHFFFAOYSA-N

> <FORMULA>
C17H22O3

> <MOLECULAR_WEIGHT>
274.3548

> <EXACT_MASS>
274.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.29046833399386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.563932152666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.235554198196224

> <JCHEM_PKA_STRONGEST_BASIC>
-2.287825915781407

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
80.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020767

> <GENERIC_NAME>
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan

$$$$