7868
  -OEChem-05092412232D

 24 23  0     0  0  0  0  0  0999 V2000
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
82.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAAAAAgAAAAAAAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,4-trimethylpent-1-ene

> <PUBCHEM_IUPAC_CAS_NAME>
2,4,4-trimethyl-1-pentene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,4-trimethylpent-1-ene

> <PUBCHEM_IUPAC_NAME>
2,4,4-trimethylpent-1-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,4-trimethylpent-1-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,4-trimethylpent-1-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FXNDIJDIPNCZQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
112.125200510

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16

> <PUBCHEM_MOLECULAR_WEIGHT>
112.21

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.125200510

> <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

$$$$