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
    5.0975    0.6837    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.7128    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.5409    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.0121   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.3391   -1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.1974   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.1332   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    0.0920   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.6005   -1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -0.2372    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -0.0162   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.2616   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.9624    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.8612    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    1.4729    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    0.8094   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -1.1678    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -1.3612   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    0.6340   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -0.5685    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.4378   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -1.9670   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -0.9459   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -1.8146    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    1.2671    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    0.4951    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    1.8619    0.9516 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