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
    5.5515    0.2586   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -0.0928   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.5119   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2279    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -1.0321    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -2.0210    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.1449    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -0.0811    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -0.3062    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -1.4772    1.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    0.7216    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    0.6214    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.1381    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    0.6775   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731    0.2583   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -0.5176   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.2848   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.1896   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    0.3170   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.6276   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.1842    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.1494    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.9158    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845    1.6357    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    0.1655    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.1340    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -0.2424    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.1885   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.0123   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    1.4430   -0.8544 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