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
    5.2837    0.3798    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -0.4655   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -0.1820   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -0.3877   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -0.8280    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.0932   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.2718    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.0512   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.4973   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.1039    0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.2128    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    1.2619    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.0125    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    1.1620   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -0.2637    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.8817    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -1.5418   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.2110   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.2953   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -0.6533    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.5874   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    1.0840    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    2.2987    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.2385    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658   -1.1549    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -0.8586   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.9226   -0.0697 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