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
    5.0568   -0.5718    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.7045    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.5233    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    0.1115   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.0888   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -0.0793   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    0.1321   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.0625   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.4333   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.1580   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    0.0046   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -1.0066    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.3451   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -0.5566    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   -1.4715    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.6475    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.5467    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    0.9742    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -0.3995   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.4524    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.3239   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.0530    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.8279    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -0.8982    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    1.2566   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.0037    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    1.8611   -1.3153 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