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
    5.0345    0.4863    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -0.9059    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -0.8439    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.1493   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    0.4067   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.0899   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    0.5657   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    0.6568   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.2882   -1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.0370   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    0.1438   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.2180   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    0.7526    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    1.0348    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    1.0081   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.4113    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.4494   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.4573    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.5783    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.0558   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.7414   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.6475   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -1.0545   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -1.9005    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.2597    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.8416    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    0.6049    2.0527 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