5357156
 OpenBabel05082101102D

 72 72  0  0  0  0  0  0  0  0999 V2000
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    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
5357156

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
523

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgYJCKAMRCiMAAkwAEMqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis[(2<I>E</I>)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene

>  <PUBCHEM_IUPAC_NAME>
2,2-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H42O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-19,28H,10-11,14-15,20-22H2,1-6H3/b25-18+,26-19+

>  <PUBCHEM_IUPAC_INCHIKEY>
KJTMVMCIPAJMOH-XUWUHCBVSA-N

>  <PUBCHEM_XLOGP3_AA>
8.8

>  <PUBCHEM_EXACT_MASS>
410.318481

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
410.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC(CC1=CC=CC=C1)OCC=C(C)CCC=C(C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC(OC/C=C(/CCC=C(C)C)\C)CC1=CC=CC=C1)/C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.318481

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
18  24  8
19  25  8
24  26  8
25  26  8
7  18  8
7  19  8

$$$$
