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
    4.9173    1.5842   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    2.2951    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.8541    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.5463    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.2692    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.1107    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.9472   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.4943   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.3208   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -0.8063   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -1.2214   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -1.6666    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -2.3440   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    2.1990   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    1.1283   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    0.7152    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    3.3767    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    2.1898    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -0.9222    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    1.9737   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.3290   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -2.6283    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -1.7584    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.8560    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -2.0491   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -2.6401   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -3.2449   -0.7734 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