Mrv0541 05061306212D          

 30 29  0  0  0  0            999 V2000
   -1.6649    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -6.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -6.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -5.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -6.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28  2  1  0  0  0  0
 28 21  1  0  0  0  0
 29  3  1  0  0  0  0
 29 22  1  0  0  0  0
 30  4  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026880

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7+,11-10+,21-19+

> <INCHI_KEY>
DSALQCDYXNDYHC-ZMEURTSISA-N

> <FORMULA>
C24H36O6

> <MOLECULAR_WEIGHT>
420.539

> <EXACT_MASS>
420.251188884

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.357477877006836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
6.039347079333332

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.22718568839458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940585904800979

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
122.02479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate

$$$$