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
   -5.4018    0.3446   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.1872    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    0.5438    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -0.3368   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.2461   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.6691    0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.1718   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.2304   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -0.4256   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    0.5110    0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -0.6864   -0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.0295   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -0.1118    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.6359    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.4420   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    0.2960   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412    1.3146   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    0.8134    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -0.9039    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.4859    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    1.6072    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.9416   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -2.0471   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.1090   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -0.3537   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -1.1907    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.1874    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    1.7022    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.4806    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    0.1706    2.5353 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