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
    5.1888    0.7583    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -0.7159   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.8747   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.4519   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.0592    1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.5756   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.1550    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.2886   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.7964   -1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    0.1364    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.0091   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -0.7426    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.4187   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    1.0815   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    0.9969    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    1.3424   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -1.3048    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.1415   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -1.0133   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    0.2792    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.4794   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.0319    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -1.6814    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.1558    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    1.4568   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    1.7651    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    2.1235   -0.5619 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