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
    5.0598    0.3828    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -0.8965    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.7811    0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.4370   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.2368   -1.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.3185   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.0097   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    0.1425   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.4565   -2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.0842   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.0450   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.1299    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -1.2572    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    0.4767    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.3727   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    1.2751    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -1.1575    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -1.7410    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.5030    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.1873   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.3218   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.9371    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    2.1203    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.1398    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.7366    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.9584   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -1.0955    0.7829 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