5365890
  DSViewer          3D                             0

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    6.0172    1.4307    0.0023 C   0  0  0  0  0  0  0  0  0  2
    6.0546   -0.0785    0.0010 C   0  0  0  0  0  0  0  0  0  3
    4.9457   -2.2734   -0.0005 C   0  0  0  0  0  0  0  0  0  4
    7.4527    1.9978    0.0012 C   0  0  0  0  0  0  0  0  0  5
    3.5122   -2.8422   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    4.9142   -0.7697    0.0011 C   0  0  0  0  0  0  0  0  0  7
    7.3782   -0.8061   -0.0005 C   0  0  0  0  0  0  0  0  0  8
    3.5570   -4.3557   -0.0024 C   0  0  0  0  0  0  0  0  0  9
    7.4104    3.5000    0.0017 C   0  0  0  0  0  0  0  0  0 10
    8.5400    4.2090    0.0006 C   0  0  0  0  0  0  0  0  0 11
    4.8784   -5.0778   -0.0056 C   0  0  0  0  0  0  0  0  0 12
    2.4275   -5.0612   -0.0017 C   0  0  0  0  0  0  0  0  0 13
    8.4785    5.7086    0.0011 C   0  0  0  0  0  0  0  0  0 14
    9.8771    3.5164   -0.0010 C   0  0  0  0  0  0  0  0  0 15
    1.1272   -4.3902    0.0013 C   0  0  0  0  0  0  0  0  0 16
    5.4917    1.7788   -0.8870 H   0  0  0  0  0  0  0  0  0 17
    5.4936    1.7774    0.8932 H   0  0  0  0  0  0  0  0  0 18
    5.4704   -2.6222    0.8889 H   0  0  0  0  0  0  0  0  0 19
    5.4691   -2.6204   -0.8914 H   0  0  0  0  0  0  0  0  0 20
    7.9786    1.6511    0.8908 H   0  0  0  0  0  0  0  0  0 21
    7.9770    1.6516   -0.8895 H   0  0  0  0  0  0  0  0  0 22
    2.9875   -2.4979    0.8911 H   0  0  0  0  0  0  0  0  0 23
    2.9858   -2.4952   -0.8891 H   0  0  0  0  0  0  0  0  0 24
    3.9589   -0.2448    0.0022 H   0  0  0  0  0  0  0  0  0 25
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M  END
> <PUBCHEM_COMPOUND_CID>
5365890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <PUBCHEM_IUPAC_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
YHRUHBBTQZKMEX-PVMFERMNSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$
