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
    5.0165    0.6555    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.3535   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -0.5750   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    0.4674   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.5866   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.2249   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -0.9609    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.1484    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -2.2749    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.0462    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -0.2678    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544    0.6062    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    0.0610   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    0.7850    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.3042    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457    1.6163   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.0758   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -1.3449   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    1.0622   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.8092    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -1.3149    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    0.7380    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    1.5470    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0775    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    0.9305   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    0.3025   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -0.7934   -1.3563 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