Mrv0541 05061306042D          

 17 16  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026612

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOC(=O)CC(O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3

> <INCHI_KEY>
PDSCSYLDRHAHOX-UHFFFAOYSA-N

> <FORMULA>
C12H22O5

> <MOLECULAR_WEIGHT>
246.3001

> <EXACT_MASS>
246.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.550966961934762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dibutyl 2-hydroxybutanedioate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.8259447133333335

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.442620271150748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.917397893398662

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
62.16060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malic acid dibutyl ester

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dibutyl L-malate

> <CAS>
2385-79-7

$$$$