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
    5.0362   -0.7710    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.5038    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.2675    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -0.7316    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.4756    1.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.9053    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.1290    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.3599    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -1.2806    0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.4505   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.2874   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    1.5370   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    0.0061   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -1.3102   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300   -0.5278   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -1.4138    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.7100    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    1.3384   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -1.6868    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.6805   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.5760   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    1.4007    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    1.6658   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    2.4626   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -0.8261   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.2789   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.9621   -2.5018 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