Mrv0541 02241215102D          

 12 12  0  0  0  0            999 V2000
    0.4125    0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8646    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  1  0  0  0
  2 11  1  6  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020534

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(O)[C@H]1CC[C@](C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1

> <INCHI_KEY>
BRHDDEIRQPDPMG-PSASIEDQSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.428375460026864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32453426188476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0942487138516057

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020534

> <GENERIC_NAME>
cis-Linalool 3,6-oxide

$$$$