Mrv1652306031608072D          

 31 31  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004    2.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22  7  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044364

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(COC(=O)CC)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+

> <INCHI_KEY>
SFRPDSKECHTFQA-ONOWFSFQSA-N

> <FORMULA>
C23H34O2

> <MOLECULAR_WEIGHT>
342.523

> <EXACT_MASS>
342.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1664151624327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl propanoate

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
5.835754430333335

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040332307694665

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
111.70179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
retinyl propionate

> <CAS>
7069-42-3

$$$$