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
    5.1773    0.1277    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.6431   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.2490   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.4430   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.9850    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.0412   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.2405    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.1627   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    0.7073   -1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.0166    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.3535   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    1.3426    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899   -0.8689   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    0.4152    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096    1.1009    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.3963    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.7287   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -0.4618   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    0.4162   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.6962    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.8057   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.0497    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.4351    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    2.3282    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361   -0.6026   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -1.6985    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -1.1731   -1.3697 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