61290
  DSViewer          3D                             0

 33 32  0  0  0  0  0  0  0  0999 V2000
   10.6831    1.0228    0.2795 O   0  0  0  0  0  0  0  0  0  1
    9.5312   -0.8185   -0.4001 O   0  0  0  0  0  0  0  0  0  2
    6.9592    0.1316   -0.0250 C   0  0  3  0  0  0  0  0  0  3
    5.6719    0.9644    0.1275 C   0  0  0  0  0  0  0  0  0  4
    8.1762    1.0649    0.1991 C   0  0  0  0  0  0  0  0  0  5
    4.4376    0.0729   -0.0977 C   0  0  0  0  0  0  0  0  0  6
    6.9465   -1.0086    1.0236 C   0  0  0  0  0  0  0  0  0  7
    3.1940    0.9019    0.0627 C   0  0  0  0  0  0  0  0  0  8
    9.4946    0.3462    0.0107 C   0  0  0  0  0  0  0  0  0  9
    1.9860    0.3445   -0.0227 C   0  0  0  0  0  0  0  0  0 10
    0.7608    1.1959    0.1421 C   0  0  0  0  0  0  0  0  0 11
    1.8413   -1.1314   -0.2794 C   0  0  0  0  0  0  0  0  0 12
   11.7976    0.1648    0.0198 C   0  0  0  0  0  0  0  0  0 13
    7.0009   -0.2928   -1.0385 H   0  0  0  0  0  0  0  0  0 14
    5.6328    1.3876    1.1312 H   0  0  0  0  0  0  0  0  0 15
    5.6741    1.7696   -0.6071 H   0  0  0  0  0  0  0  0  0 16
    8.1215    1.8887   -0.5126 H   0  0  0  0  0  0  0  0  0 17
    8.1337    1.4582    1.2148 H   0  0  0  0  0  0  0  0  0 18
    4.4692   -0.3461   -1.1035 H   0  0  0  0  0  0  0  0  0 19
    4.4336   -0.7356    0.6333 H   0  0  0  0  0  0  0  0  0 20
    7.8538   -1.6043    0.9242 H   0  0  0  0  0  0  0  0  0 21
    6.0758   -1.6436    0.8601 H   0  0  0  0  0  0  0  0  0 22
    6.9011   -0.5811    2.0253 H   0  0  0  0  0  0  0  0  0 23
    3.2810    1.9719    0.2513 H   0  0  0  0  0  0  0  0  0 24
    0.7837   -1.3927   -0.3145 H   0  0  0  0  0  0  0  0  0 25
    2.3264   -1.6893    0.5217 H   0  0  0  0  0  0  0  0  0 26
    2.3089   -1.3827   -1.2314 H   0  0  0  0  0  0  0  0  0 27
   -0.1296    0.5754    0.0419 H   0  0  0  0  0  0  0  0  0 28
    0.7508    1.9713   -0.6240 H   0  0  0  0  0  0  0  0  0 29
    0.7704    1.6602    1.1283 H   0  0  0  0  0  0  0  0  0 30
   12.7244    0.6980    0.2313 H   0  0  0  0  0  0  0  0  0 31
   11.7855   -0.1408   -1.0265 H   0  0  0  0  0  0  0  0  0 32
   11.7334   -0.7178    0.6563 H   0  0  0  0  0  0  0  0  0 33
  1  9  1  0  0  0
  1 13  1  0  0  0
  2  9  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  9  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  2  0  0  0
  8 24  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAAAAEgAAIAAOISAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3,7-dimethyloct-6-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-6-octenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 3,7-dimethyloct-6-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3,7-dimethyloct-6-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyloct-6-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
184.146

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.275

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  7  3

$$$$
