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
    5.3747    1.1025    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.0944    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.1871    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -0.7721    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.9199    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -0.5178    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.4745    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -1.2811    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -2.2586    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -0.0875   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.1295   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.6407   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    1.1920    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    1.7253   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.7289    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    0.8046   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.3931    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.9200   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.4548   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.4566    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -0.7818   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    1.7509   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.3483   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.1754   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.1938    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    1.0539    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.1506    1.6045 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