Mrv1652306031609062D          

 34 33  0  0  0  0            999 V2000
    7.6894   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    4.2868    0.0000 H   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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045330

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23+

> <INCHI_KEY>
HEJZJSIRBLOWPD-WCWDXBQESA-N

> <FORMULA>
C28H52O4

> <MOLECULAR_WEIGHT>
452.72

> <EXACT_MASS>
452.386560154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.863831802012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-didodecyl (2E)-but-2-enedioate

> <ALOGPS_LOGP>
9.60

> <JCHEM_LOGP>
10.478437116666667

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.534332419068102

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
135.5084

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-didodecyl (2E)-but-2-enedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
didodecyl fumarate

> <CAS>
2402-58-6

$$$$