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
   -5.3417    1.4011    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939    0.0106   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.8809    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.3592   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.9886    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -2.0713    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.4064   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -1.0733    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.4995   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.5841   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -1.1335    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -0.6758   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    0.6317    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    1.1858    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    1.3023    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    2.0171   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    1.7742    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -0.4646   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    0.1255   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.8495   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.0423    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.5151   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -1.9911    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -1.4596    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.5520   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    1.3602    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.4886    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    1.8044    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879    1.8436   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    0.4034    0.3396 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