Mrv0541 05061309222D          

 27 26  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030518

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)

> <INCHI_KEY>
PASMASQJCDKBJK-UHFFFAOYSA-N

> <FORMULA>
C23H42O4

> <MOLECULAR_WEIGHT>
382.5772

> <EXACT_MASS>
382.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.50983231608407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.219170568

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044406408929648

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0685656172432845

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
111.10749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lepidiumterpenyl ester

> <CAS>
255833-57-9

$$$$