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
    6.5537   -0.4779    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202   -0.9525    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.2350    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.2502   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.5451   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    1.7696    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    0.0408   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.8538   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.4180   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.7908   -0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    1.2724   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017    0.8339   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -0.2322    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -0.6252    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   -0.0710    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    0.2292   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -1.3746    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -1.3614   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -1.7588    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    0.5925    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.0533   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -0.9956   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    1.9145    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.7044   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    0.5223   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    0.1725    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -1.1690    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -0.6233   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -1.6158    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    0.1408    0.5360 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