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
   -4.5383    0.8752   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.3089   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.3373   -0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.3941    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.4155    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.4198   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -0.4782    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -0.5128    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.5024    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.5518    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.4689   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.4868   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    0.6805   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    1.6510   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    1.3565    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    0.5104    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -0.2280   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -1.2675   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -1.3040   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    0.4887   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.5561    2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.5014    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -1.4309   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.4123   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.4219   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.1915    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    0.3209   -0.1603 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