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
    3.2354    3.6574   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.5115   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.7960   -2.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.2051   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    1.3530   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    0.4594   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.0696   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.8285    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.9728   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.4133    1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -2.1170    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -1.4237    2.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -3.5501    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    3.8682   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    4.5978   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    3.4502   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    1.8707   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    2.9007   -3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    0.3424   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.0538    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -2.1395    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -2.0132    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.3910    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.3785    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -3.8419    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -3.6918    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -4.2352    1.1698 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