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
    4.6230   -0.6170   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.6876    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.4214    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -0.1981   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -0.5302   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.4560    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.5604   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    1.5555   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.5206    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    1.3618   -0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -0.4895    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.5405    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.6786   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.3771    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -0.5288   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.8843   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    1.2307    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    1.3234   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.4767    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.4966   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3053   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    1.5773   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    0.3367    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.4945    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -1.1841    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -1.2578   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    0.3294   -0.4127 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