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
    5.3482   -0.6840   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.3123    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.1754    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.2800    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    0.5109   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.1269    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.2226   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    0.0641    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -0.1642    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    0.1485   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -0.0047    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    1.2162    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -1.1884   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -1.6205   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041   -1.0007   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.2502   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012    0.3242    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    1.3312   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -0.0704    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.4228   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -0.2032    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    1.3311   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    2.1091    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    1.0306    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.6987    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.8394   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.8817   -0.8067 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