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
   -4.7844    0.5322   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -0.4088   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -0.2647    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -0.3778    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.3248    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    1.3240   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.0243    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.7055    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.3086    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.6906    1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    1.0507   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.7414    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -0.6142   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -0.9212   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    1.5861   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    0.2775   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    0.4948   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347   -0.4008   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.4585   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -1.0530    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    0.6855    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -0.8507    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    1.5704   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.4907   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    0.8950    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.4453   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.5803   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -1.5504   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.0368   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.4321    0.8674 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