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
   -4.3689   -0.2626    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.0133   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    0.3469   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -0.5223   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -1.6266   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -0.2177   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.0959    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.0863    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.4233    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    0.6892    1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.4460   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    0.7467   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -0.2075   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -1.3349    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.4228    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -0.0461    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    0.9030   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -0.8167   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -1.1623   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    0.5661   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.3065    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -0.1516    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.8153   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.7614   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -1.1465   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    0.2648   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.3930    0.6374 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