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
    5.0536    0.7250   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.2844    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    0.0290    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.9215   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -1.6069   -0.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.1455   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -0.4298   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.6356   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.4995   -1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0894    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -0.0441   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    1.2659   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -0.3022    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    1.0941   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.1270   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    1.5783    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1109    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.6151    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -1.8745   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.3214    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.8094   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.4890   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549    1.0661   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    2.0627   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    0.6573    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159   -1.0655    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -0.6970    1.8216 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