11084346
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5616    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511    0.5616    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    1.5127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5202    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    2.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    0.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -0.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -0.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -2.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -2.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -2.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277   -2.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11084346

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
115

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dimethyl-2-pentyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethyl-2-pentyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dimethyl-2-pentyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
4,5-dimethyl-2-pentyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethyl-2-pentyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-4,5-dimethyl-1,3-dioxolane

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

>  <PUBCHEM_IUPAC_INCHIKEY>
CMOJDAJROWMHLQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1OC(C(O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1OC(C(O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
4  9  3
5  10  3

$$$$
