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
    4.7092    0.6726    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.3759   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.5343    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.4354    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    1.5736   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.1275    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -0.1424   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.0927   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.4645   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.7055   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -0.5142    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -0.8089    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    0.2279    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    0.7220    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    0.4026    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    1.6438    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -1.3377   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.0762   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.6939    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    1.0403    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.1484   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -0.2856   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.6445    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -1.8458    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -0.2484    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    0.8024   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    0.9738    1.3685 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