Monomers

2-Butenedioic acid (2E)-, 1,4-dipropyl ester

Identifiers

IUPAC name
dipropyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InchI Key
DSTWFRCNXMNXTR-AATRIKPKSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Canonical SMILES
CCCOC(=O)C=CC(=O)OCCC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.449
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.5731   -0.8823    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    0.4227    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.4529   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.3326   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    0.3323   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.4453   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    0.2052   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.2039   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.0773   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.0316    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    0.0726   -0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -0.0571   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293   -0.0516   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -0.1971    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624   -1.0107    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -0.8337    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -1.7561    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238    0.5186   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    1.2401    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -0.3929   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    1.3800   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.1122    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.2978   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.9490    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.8444    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    0.8609   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.9092   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.5312    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -1.2087    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -0.0498   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers