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
    5.1689    0.4085    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.2436   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    0.0479   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.0589   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -1.8240    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.2476    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.4146   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -0.6032    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -1.6038    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.2373   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    0.0965    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    1.2935    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.0724   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    1.4645    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    0.0961    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -0.2485   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    1.1748   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -0.5558   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -2.1018    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.4329   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.8003    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    1.2289    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.2339    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070    1.2394    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.7541   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.0517   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -0.1096   -1.7974 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