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
    4.9087   -0.5246   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.3170   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    1.3915   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.0785   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    0.5360    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    0.2244    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.2774    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.5742    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    0.3360    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.1714    2.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.6660    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    0.4969    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -0.9418    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -1.8062   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.3453   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    0.0182    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200   -1.0196   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    0.7403   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.3556   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    2.0171   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1593   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -0.1582    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    1.0200   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    1.1699    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.8137   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -1.3793    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -0.9687    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -2.8536   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -1.6682   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -1.4842   -1.1726 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