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
    5.2627    0.9907    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -0.4575   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -0.6333   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.2716    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    0.2228    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.4689   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.1170    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.2874   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.7887   -1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    0.0845    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.1059   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.0713    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    1.2240   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846    1.3505   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    1.6501    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.0787    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -1.1187    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.7514   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -0.8975   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.3246    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.5572   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -0.5589    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -1.6982    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -1.7759    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    1.5262   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.0103    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.0972    0.0874 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