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
   -4.7526   -0.2362    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -0.1322   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    1.0133   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.8284   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.2249   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.0623   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.4287   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.3871    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.1811    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    0.9890    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.8814    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -1.2655    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -0.4277   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    0.9452    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.7166    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.8249    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.8067    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.0818   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.1915   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.9191   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.1827   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -1.2812   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    1.2472    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -1.5094    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.2860   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -0.3593   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -0.9842    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    1.0567    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.6989   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119    1.2553    0.2663 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