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
    5.0412   -1.3605   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.9275   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -0.7713   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.0909   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    0.8199    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.1899   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.0149    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.0922    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    1.8775    1.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    0.3010    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.3466    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    0.8191   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -0.9522    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -0.5169    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -2.2163    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -1.5778   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.6988   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    0.0093   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -0.4390   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    1.6699    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.1142    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.9996   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    1.7936   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    0.0382   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -1.7950    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.1397    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -0.7683    0.9279 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