Monomers

Diethyl mesaconate

Identifiers

IUPAC name
diethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+
InchI Key
YPTLFOZCUOHVFO-VOTSOKGWSA-N
SMILES
CCOC(=O)/C=C(/C(=O)OCC)\C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(\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
    4.6559   -0.0187   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    1.0579    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.1332    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.0451    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.0598    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.2003   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.7373   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -0.4886   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.3761   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.7475   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.9934   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.8094   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.0547    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    0.0522   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    0.2023   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -1.0174    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    2.0468    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    0.7737    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.1769   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.4378   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    2.0803   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178    1.4815   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    1.0685    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.2450   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.5083   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -2.7459    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0550    1.5443 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  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 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
 11 20  1  0
 11 21  1  0
 12 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