Monomers

Ethyl isopropyl fumarate

Identifiers

IUPAC name
1-O-ethyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)5-6-9(11)13-7(2)3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
ROFBPKZKLDNKGW-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CCOC(=O)C=CC(=O)OC(C)C
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC(C)C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
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

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.5100   -3.7085    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -3.2880    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -2.1641    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -0.9824    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.9726    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    0.1891    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.1510    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    1.2989   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    2.3862   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.2154   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    2.2725   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    1.9516   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    2.7156    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -4.6415   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -3.9140    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -2.9508   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -4.1291    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -3.0846    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.0771   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.7591    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    3.1391   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    1.6587   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    1.1766   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.8562   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.7143   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    1.9554    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    2.8370    1.1251 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers