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
    5.3086    0.8398   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -0.6017   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.7901   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.3253   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    0.3084    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.5349   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.0703    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -0.3132   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.9386   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.1502    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.0894   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    1.2762   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -0.8119    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    1.4387   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.9106   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    1.2555    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.1146    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -1.1797   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -1.0896   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.4623    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.6602   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.1512   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    1.6541   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.0010    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -1.8749    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -0.3458    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -0.7079    0.8542 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