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
    4.3480    1.1540   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.2628   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.6659    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -0.6176   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.9465    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -1.2851    2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.9191    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.5654   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -0.5169   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -0.1812   -1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.8375    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.8072    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739    0.4991   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    1.5898    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.1115   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    1.6918   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    1.7089   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.9697   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -0.2359   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -1.6824    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    0.0107    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.1838    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -0.3027   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -1.5532   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -1.1398    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    0.8534   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.3120   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    1.3474    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    1.9136    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    2.4805    0.2832 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