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
    5.0780    0.5420    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.7821    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.7056    0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.2720   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.0450   -1.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.1927   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -0.5177    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -0.4142    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -0.7233    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.0207   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173    0.1105    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.5533   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.7362   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    0.5813    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.3281    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.7353   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -1.5450   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -1.1406    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.1506   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -0.8597    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -0.1977    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.1908   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    1.9976    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    1.6749   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -1.7825   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -0.7667   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.2943   -1.0618 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