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
    5.1836   -0.5048   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.6864   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.4441    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -0.5494    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.2684    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.7916    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -0.0888    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -0.3897    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.3194    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    0.3328    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    0.1203    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529    1.3064    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -0.2599   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -0.9540   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.1190   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -1.2405    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499    1.0037    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.5134   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.5942    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.7097   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -0.7299    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.9570    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.9998    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    1.8466    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.5591   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -0.4587   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -1.2107   -1.4793 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