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
    4.7419    0.3389    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.2468   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.5062   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.5320    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    1.6884    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    0.2316    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.5113   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.9726   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.2905   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.5229   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.1972    0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -0.4264    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -1.4223    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.0248    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -0.0543    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.4310    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -1.1758   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    0.4706   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -0.8291    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.8825    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.1473   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    1.1797   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.5014    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -0.8038    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -2.4764    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.3283   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -1.2588    0.3519 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