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
    5.7044    0.2273   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    0.5247   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -0.4305    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -0.2900   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.7135   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.2674    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -1.2884    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.3557    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.6545   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -0.5259    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.3810   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    0.9656    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -0.3996   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -0.8526   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    0.5417   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    0.7835    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.6595   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    1.5021   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.1082    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -2.1498    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.2019   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.2735    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    1.9596    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    1.0920    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.6814   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.1956   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -1.3266   -0.9227 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