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
    5.2860   -0.8874    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.3085   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    0.0239   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.9747   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    2.1261   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.6928   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.6258   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.3372   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482    2.1959   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    0.0641    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.2291    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.3972   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -0.6233    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -1.8336   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -0.8077   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -1.0494    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    1.1267    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.6932   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -0.2825    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    2.6083   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.6655   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -2.0844   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -1.0574   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.0138   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.2569    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.4154    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -1.0184    1.7188 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