5363234
  -OEChem-05102408002D

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   13.2583   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1865   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5363234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
decyl (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid decyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
decyl (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
decyl (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decyl (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid decyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
SASYSVUEVMOWPL-NXVVXOECSA-N

> <PUBCHEM_XLOGP3_AA>
12.1

> <PUBCHEM_EXACT_MASS>
422.412380961

> <PUBCHEM_MOLECULAR_FORMULA>
C28H54O2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.412380961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

$$$$