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
    5.0104   -0.7683   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    0.1624    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.1978    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    1.0076    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.6775    2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.1009    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.3924    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.5114    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    1.2626    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.2173   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -0.1192   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -1.4400   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    0.4482   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.2540   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.1860   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -1.6403   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -0.0972    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    1.1979    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.7506    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.2490   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.5975    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -2.3061   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -1.4620   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -1.6192    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    1.1970   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.2928   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.9822   -1.6052 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