Mrv0541 02241212562D          

 15 15  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB005000

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3

> <INCHI_KEY>
XOZOYJQWZNNARY-UHFFFAOYSA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.2649

> <EXACT_MASS>
204.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.57812688446447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.734468158666668

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.271684656384597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.872052981312696

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.0422

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005000

> <GENERIC_NAME>
4-(3-Methyl-2-butenoxy)-acetophenone

$$$$