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
    5.3948    1.5764    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    0.0886    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -0.5773    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -0.1203    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.5759   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.4160   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -0.0928    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.5126   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -0.0035    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    0.8397    1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.3960    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.0841    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -0.5255   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2148   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.8480   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    2.0574    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.9020    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -0.1498    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.2948    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -0.3089   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.6654    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    0.6341    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -1.2472   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    1.1801    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -0.0156    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.6121    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -0.0537    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505    0.8346   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970   -0.8474   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.4156   -2.0817 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