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
    5.0683   -0.4630    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.8413    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.7172    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.3457   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.1363   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.2019   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.1518   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.3074   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.6446   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.0894   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -0.2419   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.0969   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.2448    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.4628    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.5375   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2930    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    1.0717    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    1.6800    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3926    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.3262   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.5425   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    1.9153   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    1.0836    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211    1.3487   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -1.4733    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -2.2063    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.8468    1.6691 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