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
    5.0160   -0.3988    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -1.0706   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -0.6777   -0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.6614   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.4910   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.0818   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.1935   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    0.6442   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.8637   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -0.2476   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.2186   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905   -0.1927    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.3485   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274    0.2703    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    0.2298    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -1.1723    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -0.6325   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278   -2.1660   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.1333   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -0.8592   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.3226   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.9864    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.6791    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -0.5908    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.1608   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519    0.1421   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -1.4276   -1.1008 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