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
   -5.1020    0.7425   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    0.3127   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    0.2839   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0705    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.3719    1.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -0.1015    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.4444    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4841    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.8159    2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.1669    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.2262    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -1.2632   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.1356   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627    0.0259   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.8114   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    1.7524   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -0.6801   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.9890    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    0.1567   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.7071    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -0.5462    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.9734   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -2.2396   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -1.4872   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    0.9699   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.6579    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.7399   -0.7602 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