
 Pentyl Fumarate

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.3489   -0.1314    0.2818 C   0  0  0  0  0
    1.7978   -0.0748    0.7385 C   0  0  0  0  0
    2.5935    0.9665   -0.0483 C   0  0  0  0  0
    4.0468    1.0214    0.4175 C   0  0  0  0  0
    4.8394    2.0834   -0.3390 C   0  0  0  0  0
    6.2103    2.0788    0.0910 O   0  0  0  0  0
    6.4752    2.8071    1.2025 C   0  0  0  0  0
    5.6779    3.4480    1.8660 O   0  0  0  0  0
    7.9129    2.6906    1.4934 C   0  0  0  0  0
    8.4082    3.2807    2.5888 C   0  0  0  0  0
    9.8375    3.1628    2.8764 C   0  0  0  0  0
   10.6762    2.5853    2.2103 O   0  0  0  0  0
   10.1363    3.7951    4.0198 O   0  0  0  0  0
   -0.2018   -0.8794    0.8608 H   0  0  0  0  0
    0.2815   -0.4034   -0.7764 H   0  0  0  0  0
   -0.1443    0.8360    0.4205 H   0  0  0  0  0
    2.2536   -1.0640    0.6144 H   0  0  0  0  0
    1.8278    0.1645    1.8078 H   0  0  0  0  0
    2.1299    1.9528    0.0761 H   0  0  0  0  0
    2.5590    0.7258   -1.1179 H   0  0  0  0  0
    4.5273    0.0447    0.2800 H   0  0  0  0  0
    4.0873    1.2254    1.4941 H   0  0  0  0  0
    4.3980    3.0810   -0.2246 H   0  0  0  0  0
    4.8435    1.8565   -1.4107 H   0  0  0  0  0
    8.5264    2.1228    0.8036 H   0  0  0  0  0
    7.7965    3.8464    3.2824 H   0  0  0  0  0
   11.1009    3.6603    4.1254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
Pentyl Fumarate

>  <PubChem CID>
10103897

>  <Formula>
C9H14O4

>  <Molecular Weight>
186.207000

>  <IUPAC Name>
(E)-4-oxo-4-pentoxybut-2-enoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCOC(=O)C=CC(=O)O

>  <Isomeric SMILES>
CCCCCOC(=O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C9H14O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h5-6H,2-4,7H2,1H3,(H,10,11)/b6-5+

>  <InChI Key>
BOFGUJVLYGISIU-AATRIKPKSA-N

