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
    5.0973    0.1489   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.7271   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -0.5918   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.8815    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.2798    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -0.7461    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.3222    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -0.1717    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.4337    2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    0.2673    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    0.4194    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -0.4119   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    1.9014    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    1.0565   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -0.4373   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    0.4707   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -1.7835   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.3604   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.9876    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.0908   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    0.1407    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.4231    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.5639   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    0.1234   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    1.9813    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    2.1667   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.5360    1.0699 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