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
    5.1155    0.7431    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.3179    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    0.0829    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.8605    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -1.5375   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -1.0739   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.3658    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -0.6076   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.4725   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.1176    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.0090    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560   -0.4188    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.2631   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.1975   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.1124   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.5296    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    1.0970    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.6521    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -1.8277   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.3782    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -0.8177   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    0.1896    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -0.3893    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -1.4969    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    2.1492    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    1.4196   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    1.1562   -0.8754 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