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
   -5.2154    0.4934    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -0.4603   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.1848    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.8733   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.7589   -1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -0.5946   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2374   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.9414   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -1.5474   -1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.0440   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.3266   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.1510    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.7597   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939    1.4676    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.0660    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566    0.6925    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -0.2925   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.5153    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.1743    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.0042   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.3164   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.7674    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.3746    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -0.9099    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.4245    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    1.9804   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.9143   -0.9819 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