226944
  -OEChem-06181322462D

 44 44  0     0  0  0  0  0  0999 V2000
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
255

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgJJjKANRiCMQAkwAEKqYeIyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-butoxyethoxy)ethyl 2-methylbenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzoic acid 2-(2-butoxyethoxy)ethyl ester

> <PUBCHEM_IUPAC_NAME>
2-(2-butoxyethoxy)ethyl 2-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-butoxyethoxy)ethyl 2-methylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbenzoic acid 2-(2-butoxyethoxy)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O4/c1-3-4-9-18-10-11-19-12-13-20-16(17)15-8-6-5-7-14(15)2/h5-8H,3-4,9-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FYKBOCDHZPXHLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
280.167459

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.35936

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCCOCCOC(=O)C1=CC=CC=C1C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCCOCCOC(=O)C1=CC=CC=C1C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.167459

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  16  8
14  17  8
16  19  8
17  20  8
19  20  8

$$$$