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
    5.2992   -0.7521   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -0.1503    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.4737    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.2174    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.4515    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.4336    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -0.2004    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    0.4649    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    1.6922    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.1824   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    0.4866   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -0.1540    0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    0.4389   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.6008   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -1.8602   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -0.2435   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.9447    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970    0.6553    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.4909    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -1.2656   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    1.5642    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.1617    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.4693    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   -0.2930    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    1.0664   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    0.8479   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -0.6062   -1.8561 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