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
    4.6614    1.5117    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    0.1402    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -0.2465   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -0.3101   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.6349   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -0.8915   -2.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.7033   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -1.0241   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -1.0995   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -1.4022   -1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.8460    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.9245    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    0.0055    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    1.4389    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    2.0841    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    2.0821    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    1.3964    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -0.6355    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    0.2416   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.4796   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -1.2810   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.4961    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.2398   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -0.7311    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -1.9793    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212   -0.0963    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -0.2348   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    1.8208   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    1.4543    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    2.1213    0.8858 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