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
    5.1469    0.3960    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -0.3511   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.3237   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -0.8628    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -1.3565    1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -0.8695    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.3456    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.3423    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.8200    1.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.2178   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    0.2360    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.6213    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -0.5558   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    0.7509   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.2949    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    1.3168    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.4085   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.0594   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.3150    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.0793   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -0.2359    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.5359    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    2.2215    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    2.0870   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.2995   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    0.1216   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -1.1115   -0.4035 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