62445
  DSViewer          3D                             0

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3686    0.4934    0.2496 O   0  0  0  0  0  0  0  0  0  1
    4.2029   -1.3749   -0.3082 O   0  0  0  0  0  0  0  0  0  2
    7.7731    0.4419   -0.0191 C   0  0  3  0  0  0  0  0  0  3
    8.9614   -0.4957   -0.3130 C   0  0  0  0  0  0  0  0  0  4
    6.4696   -0.3719   -0.0287 C   0  0  0  0  0  0  0  0  0  5
    1.6250   -0.3466   -0.0596 C   0  0  0  0  0  0  0  0  0  6
    2.8607    0.5279    0.2866 C   0  0  0  0  0  0  0  0  0  7
    7.9564    1.1068    1.3595 C   0  0  0  0  0  0  0  0  0  8
   10.2741    0.3114   -0.3263 C   0  0  0  0  0  0  0  0  0  9
    4.1744   -0.1944    0.0710 C   0  0  0  0  0  0  0  0  0 10
    0.3525    0.4971    0.1342 C   0  0  0  0  0  0  0  0  0 11
    1.5348   -1.5865    0.8616 C   0  0  0  0  0  0  0  0  0 12
    7.7201    1.2188   -0.7958 H   0  0  0  0  0  0  0  0  0 13
    9.0164   -1.2627    0.4595 H   0  0  0  0  0  0  0  0  0 14
    8.8175   -0.9679   -1.2849 H   0  0  0  0  0  0  0  0  0 15
    6.5214   -1.1505    0.7323 H   0  0  0  0  0  0  0  0  0 16
    6.3337   -0.8293   -1.0087 H   0  0  0  0  0  0  0  0  0 17
    1.6905   -0.6670   -1.1101 H   0  0  0  0  0  0  0  0  0 18
    2.8452    1.4166   -0.3443 H   0  0  0  0  0  0  0  0  0 19
    2.7947    0.8237    1.3336 H   0  0  0  0  0  0  0  0  0 20
    7.1131    1.7676    1.5598 H   0  0  0  0  0  0  0  0  0 21
    8.8800    1.6858    1.3643 H   0  0  0  0  0  0  0  0  0 22
    8.0060    0.3380    2.1306 H   0  0  0  0  0  0  0  0  0 23
   11.1099   -0.3566   -0.5344 H   0  0  0  0  0  0  0  0  0 24
   10.4206    0.7839    0.6450 H   0  0  0  0  0  0  0  0  0 25
   10.2218    1.0785   -1.0989 H   0  0  0  0  0  0  0  0  0 26
    0.6590   -2.1768    0.5924 H   0  0  0  0  0  0  0  0  0 27
    1.4497   -1.2634    1.8992 H   0  0  0  0  0  0  0  0  0 28
    2.4321   -2.1939    0.7431 H   0  0  0  0  0  0  0  0  0 29
   -0.5236   -0.1054   -0.1058 H   0  0  0  0  0  0  0  0  0 30
    0.3875    1.3649   -0.5246 H   0  0  0  0  0  0  0  0  0 31
    0.2910    0.8302    1.1702 H   0  0  0  0  0  0  0  0  0 32
  1  5  1  0  0  0
  1 10  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 18  1  0  0  0
  7 10  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAACAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbutyl 3-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid 2-methylbutyl ester

> <PUBCHEM_IUPAC_NAME>
2-methylbutyl 3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbutyl 3-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid 2-methylbutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CYGPPWVXOWCHJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
172.146

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.265

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)COC(=O)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)COC(=O)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.146

> <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>
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>
3  8  3

$$$$
