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
   -4.6300    1.1770    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -0.2833    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.4952    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.6976   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -2.6621   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.7841   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -0.7265   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.8105   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.8923   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.2700   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.2763   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    0.6677    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    1.2818   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    1.2991    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    1.7215   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    1.5660    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -0.8982    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -0.5539   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -2.7454   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.2141    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.7064   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.1143    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    0.3901    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    1.7526    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.0289   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    1.1690   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    2.3269   -0.8236 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