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
    4.7397    1.1328    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.3442    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -0.5083    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.7085   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -2.7546   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.7598   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.6646   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.7412   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.8514   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.3657   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.3335   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    0.8196    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    1.0934   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    1.6533    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    1.5805   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    1.2474    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923   -0.6743   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.9166    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.7062   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821    0.2665    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.7260   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    0.0823    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    1.1682    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.7405    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.0914   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.6187   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.1619   -1.2101 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