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
   -5.0094    0.3895    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.9521    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.7898    0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.3861   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.1752   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.2193   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    0.1621   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.3406   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    0.7082   -2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    0.1191   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.3007   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.3223    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -1.0458    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690    0.6033    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834    0.4174   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    1.2055    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -1.7383   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -1.3281    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.4069    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.3481   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    0.6232   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    1.4740    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.9386    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    2.2660    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -0.8927    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.6255    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -1.6589   -0.5451 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