Mrv1572004221603592D          

 23 22  0  0  1  0            999 V2000
    6.9237   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  6  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017466

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C[C@@]([H])(C)CCCC(C)C)=C(\[H])/C(/C)=C(\[H])C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1

> <INCHI_KEY>
FYQGBXGJFWXIPP-OJROSNHMSA-N

> <FORMULA>
C17H30O2

> <MOLECULAR_WEIGHT>
266.425

> <EXACT_MASS>
266.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60550165329394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.667644758999999

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8155838603799594

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.78639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroprene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(7S)-Hydroprene

> <CAS>
65733-18-8

> <SYNONYMS>
ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate; S-Hydroprene

$$$$