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
   -4.1706    0.2863   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    0.7079    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.2015    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.0793    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    1.0645    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    2.1246    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    1.0034    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.1238    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.1551    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.8968    0.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -1.2932    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -1.5983   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.0817   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    0.3958   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.6004   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    0.7799   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.8218   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    0.6028    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    1.7728    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    0.1005    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -1.2646    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.8934    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.0435    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -2.7504   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.2771    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -1.5817   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -1.4961   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8512   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    0.5929   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.8975   -1.8088 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