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
    4.2160    0.7981   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.1935   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2977   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.0224    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -1.3661    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.9828    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.8246    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.6301    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    0.4753   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.6946    0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    0.4299   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    0.6882    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    0.0878   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.3326   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    1.6884   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.1481   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    1.4141    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    2.1752   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -3.0282    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.7545    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.3447   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    1.5763    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.1803    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.8473    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.6834   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.9971   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.3272   -0.8629 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