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
    5.1508   -0.0722   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.9325    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.8995    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    0.2409    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.3248    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.2256    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.3444    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    1.3237    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    2.3698    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.1387   -0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.1495   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359   -0.4109   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.7142    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.1871   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -0.4489   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    0.9852   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -1.9859    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -0.6796    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.7309   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.2677    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    1.1751   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -1.1844   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -0.8569   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.4040   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -1.6724    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -0.2003    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -0.9739    0.3314 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