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
    5.1565    0.6951   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -0.7535    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.8868    0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.4761   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    0.0178   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.5744    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.1602   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.2293    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -0.7108    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.2000   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    0.1203   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.7849   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    1.5067   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.2849   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    1.0398    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    0.8671   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -1.3442   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.1751    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -0.9872    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.2631   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.3291    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.8836   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -1.8096   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.4305   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.4199   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    2.1689   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    1.9518    0.8352 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