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
    5.1143    0.2997    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -0.3924   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.1811   -0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.5605    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -1.0966    1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.3419    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -0.7060    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.4965    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.8487    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.0906    0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.2887    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.5464   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    1.7249    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.3921   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -0.3264    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    1.3302    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.4920   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0775   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.1207   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.1708    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -0.0854    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -0.0647   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -1.5837   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.5546   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    2.0609    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    1.8422   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    2.3750   -0.0242 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