Mrv1533005141512292D          

 21 21  0  0  0  0            999 V2000
   -9.4283    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
CHEM041847

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC=CCC1OC1=CC=CCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1

> <INCHI_KEY>
YZBZORUZOSCZRN-UHFFFAOYSA-M

> <FORMULA>
C18H27O3

> <MOLECULAR_WEIGHT>
291.412

> <EXACT_MASS>
291.196568309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40715646818209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[3-(pent-2-en-1-yl)oxiran-2-ylidene]undec-9-enoate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.789701629666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283963382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.874557346691818

> <JCHEM_POLAR_SURFACE_AREA>
52.66

> <JCHEM_REFRACTIVITY>
100.3702

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[3-(pent-2-en-1-yl)oxiran-2-ylidene]undec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
12,13(S)-epoxylinolenate

$$$$