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
    5.2501    0.7902   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -0.4913    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -0.4784    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.3235    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -0.1868   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.3177    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.1689   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -0.1638    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -0.3001    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.0104   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -0.0011    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    1.3360   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -1.1433   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    0.5740   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    1.2982   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    1.4856    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855   -0.6101    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -1.3657   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.4379    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.0497   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -0.1293    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    1.5624   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    1.4043    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.1036    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -2.0592    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -0.8629   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.4542   -1.3882 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