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
    5.8999    0.7645   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.1590    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.3403    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -0.2571    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.2758    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.2681    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.3481    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.1444    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.1583   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.4685    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.0508    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.4528    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -1.0239   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.9998    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.3258   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.7367   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.1117    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.1771    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.1395   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.2254    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.9640   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -0.2122    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.3841    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.5302    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.6056   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -1.6954   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -1.6996   -1.2725 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