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
   -4.8168   -0.8234    1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -1.5105    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -0.7035   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.4942   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.2168   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    0.6740   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.4684   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.1627   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    1.4333   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    2.1009   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    1.0058    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    1.2203    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.6016   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.8844   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -0.4734    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    0.0018    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.5427    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -2.5198    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -1.5854    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.2476   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.3049   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.1028    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    1.5314   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    2.2912    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    0.7054    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    1.0484   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    0.7848    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.1693   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.1572    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -1.4283    0.1731 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