Mrv0541 05061312142D          

 18 18  0  0  0  0            999 V2000
    1.8514   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034046

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3

> <INCHI_KEY>
NQUGBBCWSQRMST-UHFFFAOYSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.381

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94634204088094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6593961099999994

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07524985317061

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.961315169456931

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3781744494989914

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ipomeatetrahydrofuran

> <CAS>
92448-62-9

$$$$