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
    5.7216   -0.1099   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431    0.3900    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -0.4832   -0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.3006   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.6761    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.2057   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -1.1402   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.2066   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.7677    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.3773   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.4896    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -0.3333    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.1550   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -0.2284   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208    0.5940    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972   -1.1276    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.3697    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.4357   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.0450   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.9507   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    1.2671    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -0.3403    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -1.3751    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376    0.0806    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    2.2247   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    0.6312   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    1.1423   -0.0574 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