5354882
  DSViewer          3D                             0

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.1951   -2.9968   -0.0004 O   0  0  0  0  0  0  0  0  0  1
   -0.0779   -3.0378    0.0008 O   0  0  0  0  0  0  0  0  0  2
    5.7384   -0.5546   -0.0003 C   0  0  0  0  0  0  0  0  0  3
    7.1997   -0.0543    0.0003 C   0  0  0  0  0  0  0  0  0  4
    5.7185   -2.0688   -0.0009 C   0  0  0  0  0  0  0  0  0  5
    7.2411    1.4476    0.0009 C   0  0  0  0  0  0  0  0  0  6
    8.4121    2.0867    0.0014 C   0  0  0  0  0  0  0  0  0  7
    4.5634   -2.7365   -0.0013 C   0  0  0  0  0  0  0  0  0  8
    7.0092   -2.8430   -0.0009 C   0  0  0  0  0  0  0  0  0  9
    3.2421   -2.0219   -0.0012 C   0  0  0  0  0  0  0  0  0 10
    8.4445    3.5871    0.0021 C   0  0  0  0  0  0  0  0  0 11
    9.7040    1.3122    0.0014 C   0  0  0  0  0  0  0  0  0 12
    0.9584   -2.3635   -0.0000 C   0  0  0  0  0  0  0  0  0 13
    5.2287   -0.1858    0.8898 H   0  0  0  0  0  0  0  0  0 14
    5.2292   -0.1852   -0.8905 H   0  0  0  0  0  0  0  0  0 15
    7.7062   -0.4275    0.8904 H   0  0  0  0  0  0  0  0  0 16
    7.7067   -0.4267   -0.8899 H   0  0  0  0  0  0  0  0  0 17
    6.3115    2.0168    0.0010 H   0  0  0  0  0  0  0  0  0 18
    4.5788   -3.8264   -0.0017 H   0  0  0  0  0  0  0  0  0 19
    6.7927   -3.9113   -0.0014 H   0  0  0  0  0  0  0  0  0 20
    7.5853   -2.5900    0.8891 H   0  0  0  0  0  0  0  0  0 21
    7.5856   -2.5893   -0.8906 H   0  0  0  0  0  0  0  0  0 22
    3.1622   -1.3983   -0.8916 H   0  0  0  0  0  0  0  0  0 23
    3.1627   -1.3975    0.8887 H   0  0  0  0  0  0  0  0  0 24
    9.4796    3.9287    0.0024 H   0  0  0  0  0  0  0  0  0 25
    7.9386    3.9616    0.8920 H   0  0  0  0  0  0  0  0  0 26
    7.9390    3.9623   -0.8877 H   0  0  0  0  0  0  0  0  0 27
   10.5443    2.0064    0.0018 H   0  0  0  0  0  0  0  0  0 28
    9.7521    0.6849   -0.8888 H   0  0  0  0  0  0  0  0  0 29
    9.7517    0.6842    0.8910 H   0  0  0  0  0  0  0  0  0 30
    0.9019   -1.2750   -0.0004 H   0  0  0  0  0  0  0  0  0 31
  1 10  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 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8 10  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAMCCAAABACIAiBCiAAAAAAgAAAACAAAAAgABAIAIQAAEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-

> <PUBCHEM_IUPAC_INCHIKEY>
FQMZVFJYMPNUCT-XFFZJAGNSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
182.131

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.259

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC=O)C)C

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$
