110373
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110373

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAMCCAAABACIAiBCiAAAAAAAAAAACAAAAAAABAAAIQAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbut-2-enyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 3-methylbut-2-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylbut-2-enyl formate

>  <PUBCHEM_IUPAC_NAME>
3-methylbut-2-enyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbut-2-enyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid 3-methylbut-2-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCROFVOAWLRGFY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
114.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.14

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
