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
    5.2690   -0.9937   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.1615    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3777    1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.4307    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    0.6055    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.6595    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.2029    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.0465    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.1113    0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.8467   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    0.5945   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    1.6303    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.6160   -1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -1.4599   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    0.1054   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.5061   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.2760    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -2.0671    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -1.5727    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.1187   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.3939   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    1.5047    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    1.3368    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    2.6535    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    1.2310   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -0.4317   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    1.0422   -1.7379 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