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
    5.9030   -0.5753    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    0.4600   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -0.0996    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.5071   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    1.6569   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -0.1047    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.4794   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.1739    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.3334    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    0.3727   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -0.2879    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -0.5674   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    0.5993    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347   -0.2095    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.5155   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -0.8495    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.6683   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    1.3816    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -1.0870    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    1.4617   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -1.2954    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -1.0234   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    0.3342   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -1.3203   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.0289    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    1.0836    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    1.4092    1.4653 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