549586
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    0.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    1.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
549586

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiACPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-(4-methylpent-3-enyl)cyclopropanecarbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(4-methylpent-3-enyl)-1-cyclopropanecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-(4-methylpent-3-enyl)cyclopropane-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-methyl-2-(4-methylpent-3-enyl)cyclopropane-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(4-methylpent-3-enyl)cyclopropane-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-(4-methylpent-3-enyl)cyclopropanecarbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HVRSGXFUZOKZNT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(CC1C=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1(CC1C=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2  6  3
3  7  3

$$$$
