5354605
  DSViewer          3D                             0

 30 29  0  0  0  0  0  0  0  0999 V2000
   10.3522    1.2381    0.1635 O   0  0  0  0  0  0  0  0  0  1
    8.3306    1.5253   -0.8199 O   0  0  0  0  0  0  0  0  0  2
    6.0290   -0.2497   -0.0084 C   0  0  3  0  0  0  0  0  0  3
    4.8566   -1.2872    0.2745 C   0  0  0  0  0  0  0  0  0  4
    3.4424   -0.8991   -0.2222 C   0  0  0  0  0  0  0  0  0  5
    5.8555    1.1519    0.7360 C   0  0  0  0  0  0  0  0  0  6
    2.4147   -1.9192    0.2961 C   0  0  0  0  0  0  0  0  0  7
    7.2942   -0.9198    0.5370 C   0  0  0  0  0  0  0  0  0  8
    4.7138    2.0692    0.2236 C   0  0  0  0  0  0  0  0  0  9
    1.0001   -1.4638   -0.1068 C   0  0  0  0  0  0  0  0  0 10
    8.5577   -0.4474    0.5110 C   0  0  0  0  0  0  0  0  0 11
    9.0487    0.8252   -0.1019 C   0  0  0  0  0  0  0  0  0 12
    6.1546   -0.0703   -1.0886 H   0  0  0  0  0  0  0  0  0 13
    5.1270   -2.2281   -0.2047 H   0  0  0  0  0  0  0  0  0 14
    4.7983   -1.4318    1.3533 H   0  0  0  0  0  0  0  0  0 15
    3.1873    0.0933    0.1495 H   0  0  0  0  0  0  0  0  0 16
    3.4299   -0.8937   -1.3121 H   0  0  0  0  0  0  0  0  0 17
    5.6677    0.9464    1.7898 H   0  0  0  0  0  0  0  0  0 18
    6.7921    1.6998    0.6333 H   0  0  0  0  0  0  0  0  0 19
    2.6205   -2.8969   -0.1396 H   0  0  0  0  0  0  0  0  0 20
    2.4812   -1.9835    1.3821 H   0  0  0  0  0  0  0  0  0 21
    7.1570   -1.8959    1.0021 H   0  0  0  0  0  0  0  0  0 22
    4.6971    2.9897    0.8070 H   0  0  0  0  0  0  0  0  0 23
    3.7586    1.5551    0.3297 H   0  0  0  0  0  0  0  0  0 24
    4.8826    2.3082   -0.8264 H   0  0  0  0  0  0  0  0  0 25
    0.2681   -2.1841    0.2586 H   0  0  0  0  0  0  0  0  0 26
    0.9342   -1.3988   -1.1929 H   0  0  0  0  0  0  0  0  0 27
    0.7950   -0.4857    0.3284 H   0  0  0  0  0  0  0  0  0 28
    9.3115   -1.0683    0.9951 H   0  0  0  0  0  0  0  0  0 29
   10.5241    2.1003   -0.2911 H   0  0  0  0  0  0  0  0  0 30
  1 12  1  0  0  0
  1 30  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  9  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7 10  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 11  2  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgCIACDSCAAAAAAgAAAICAAAAEgABAIAAQAAEAAAgAAIEYMAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-ethyloct-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-ethyl-2-octenoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-ethyloct-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-ethyloct-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-ethyloct-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-5-6-9(4-2)7-8-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
RTSYTZNKRVDRRT-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.249

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)/C=C\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  4  3

$$$$
