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
    5.0331   -0.9909    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    0.1869   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.1137   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.9630   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.8629   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -1.1135   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -0.2075   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.4023   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -1.4105   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    0.5378   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082    0.4746   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.4574    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.7190   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -1.8103    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.7005    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -1.3925    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    1.1244    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    0.2890   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -1.9728   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.6608   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.4299   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -0.2075    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451    0.2136    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.5073    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.4828   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.4944   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    2.2025   -0.5570 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