30247
  DSViewer          3D                             0

 34 33  0  0  0  0  0  0  0  0999 V2000
    4.7903   -1.4502    0.2664 O   0  0  0  0  0  0  0  0  0  1
    5.9807   -3.1809   -0.6166 O   0  0  0  0  0  0  0  0  0  2
    5.8654    0.7789    0.2902 C   0  0  3  0  0  0  0  0  0  3
    4.6689    1.5667   -0.3199 C   0  0  0  0  0  0  0  0  0  4
    5.9486   -0.7172   -0.1377 C   0  0  0  0  0  0  0  0  0  5
    7.1508    1.4778   -0.0852 C   0  0  0  0  0  0  0  0  0  6
    3.3437    0.9807    0.0813 C   0  0  0  0  0  0  0  0  0  7
    8.4259    0.6957   -0.2360 C   0  0  0  0  0  0  0  0  0  8
    2.2126    1.6557   -0.1185 C   0  0  0  0  0  0  0  0  0  9
    7.1671    2.8013   -0.2483 C   0  0  0  0  0  0  0  0  0 10
    0.9024    1.0463    0.2850 C   0  0  0  0  0  0  0  0  0 11
    2.2406    3.0289   -0.7346 C   0  0  0  0  0  0  0  0  0 12
    4.9448   -2.7923   -0.0649 C   0  0  0  0  0  0  0  0  0 13
    3.8539   -3.7713    0.2565 C   0  0  0  0  0  0  0  0  0 14
    5.7660    0.8179    1.3832 H   0  0  0  0  0  0  0  0  0 15
    4.7155    2.5996    0.0252 H   0  0  0  0  0  0  0  0  0 16
    4.7495    1.5423   -1.4067 H   0  0  0  0  0  0  0  0  0 17
    6.8287   -1.1670    0.3219 H   0  0  0  0  0  0  0  0  0 18
    6.0381   -0.7692   -1.2228 H   0  0  0  0  0  0  0  0  0 19
    3.3080   -0.0071    0.5407 H   0  0  0  0  0  0  0  0  0 20
    9.2370    1.3711   -0.5081 H   0  0  0  0  0  0  0  0  0 21
    8.3020   -0.0553   -1.0163 H   0  0  0  0  0  0  0  0  0 22
    8.6646    0.2035    0.7068 H   0  0  0  0  0  0  0  0  0 23
    6.2529    3.3787   -0.1106 H   0  0  0  0  0  0  0  0  0 24
    8.0946    3.3057   -0.5192 H   0  0  0  0  0  0  0  0  0 25
    1.2236    3.4126   -0.8146 H   0  0  0  0  0  0  0  0  0 26
    2.6865    2.9732   -1.7277 H   0  0  0  0  0  0  0  0  0 27
    2.8321    3.6967   -0.1082 H   0  0  0  0  0  0  0  0  0 28
    0.0921    1.7357    0.0479 H   0  0  0  0  0  0  0  0  0 29
    0.9081    0.8481    1.3568 H   0  0  0  0  0  0  0  0  0 30
    0.7537    0.1119   -0.2561 H   0  0  0  0  0  0  0  0  0 31
    4.1496   -4.7670   -0.0740 H   0  0  0  0  0  0  0  0  0 32
    2.9379   -3.4763   -0.2553 H   0  0  0  0  0  0  0  0  0 33
    3.6808   -3.7828    1.3326 H   0  0  0  0  0  0  0  0  0 34
  1  5  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  8  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-isopropenyl-5-methyl-hex-4-enyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [5-methyl-2-(1-methylethenyl)hex-4-enyl] ester

> <PUBCHEM_IUPAC_NAME>
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-methyl-2-prop-1-en-2-yl-hex-4-enyl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2-isopropenyl-5-methyl-hex-4-enyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
HYNGAVZPWWXQIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
196.146

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC(COC(=O)C)C(=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC(COC(=O)C)C(=C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
3  6  3

$$$$
