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
   -4.8279    0.3619    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    0.6176   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.1000   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    0.1015   -1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -0.2516   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -0.8834    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.1190   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -0.2315    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    0.1222    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.7551   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -0.2402    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.0333    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.6077   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335   -0.2726   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    0.8071    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.8950    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -0.7200    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976    0.4596   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906    1.7469   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    0.2484   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.2059   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    0.6784   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.7859    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -0.3788    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    1.1445    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.6958   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1903   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.2955   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -0.9983    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    0.7668   -0.1574 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