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
    5.1227   -0.9416    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    0.0835    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0698    0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.2722   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.4743   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.2522   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    0.4514   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.4459   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    0.6441   -2.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.2363   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.2249   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    1.3468    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.0885    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -1.3577    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -0.4721   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.7965   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.0520    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    1.0901    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.0808    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    0.6233   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.4178   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    2.2844    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    1.4033    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    1.1065    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -1.6424    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -0.9318    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -1.7223   -0.5493 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