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
    5.3497   -0.6697    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    0.5146   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.9635   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.2153   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.9669   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.7201    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.0360   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.4516    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.6435    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.3184   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.1287    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -0.6854    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    0.0531   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.3899    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -1.3512    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -1.2729    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    1.3857   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    0.2426   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.7362    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -1.0496   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.1758    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -0.0754    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.5885    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -0.9510    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    1.0913   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.5249   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -0.4421   -1.0760 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