Monomers

Diethyl itaconate

Identifiers

IUPAC name
diethyl 2-methylidenebutanedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3
InchI Key
ZEFVHSWKYCYFFL-UHFFFAOYSA-N
SMILES
CCOC(=O)CC(=C)C(=O)OCC
Canonical SMILES
CCOC(=O)CC(=C)C(=O)OCC
Isomeric SMILES
CCOC(=O)CC(=C)C(=O)OCC
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
1.0589
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
    4.7141   -0.2888   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.2908    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.7018    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.0003   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.9681   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.4715    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    0.3038   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.3470   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.1793   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -1.1823    0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    0.4646   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.0169   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -0.0138    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -1.1161   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -0.4512   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    0.7024   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.9957    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    0.7168    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -0.5558    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.5454   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    1.8066   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    1.8268   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288    0.7078   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -1.0424   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    0.7864    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.9652    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    0.1863    1.1301 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  1  0
  7  8  2  3
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 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
  6 20  1  0
  8 21  1  0
  8 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