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
    4.8932    0.0291   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -0.5548   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -1.4967   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -1.1147   -1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.7617    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.7808    0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715   -0.3541    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.0296    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.3886    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.6957    3.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.4633    1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    0.8615    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    0.8530    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -0.5153   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -0.6958    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.9014   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    0.4515   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -1.0352   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.3268   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -1.8236   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.4523   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.3290   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.0538    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    0.2591    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    1.9106    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.5526   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6784    1.1818    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -0.7593   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.2929    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546   -0.6360   -0.9698 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