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
    5.1412   -0.3405   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    0.6691    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.4671    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    0.5462   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.8011   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    0.3372   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.4052   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.1899   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.2726   -2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.0943   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -0.2938   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.7497    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -1.6997    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.3426    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -0.0959   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.3409    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    0.5240    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.7096    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    0.1167    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.6277   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.1763   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    1.1580    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.6208    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.3522    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -2.2798    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -1.6732    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -2.2098   -0.3423 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