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
   -4.6450    1.5638   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.6442   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.3632    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.0545    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.0576   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.2848    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -1.7009    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.9519    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.5693    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.3915   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.9827   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.8307    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -3.2036    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    0.7499    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    2.5126    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    1.3569   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    2.0801   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    2.3806    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -2.0428    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    0.5912   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    2.0895   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    1.0780    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.1285    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    1.6274    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -3.5193   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -3.2364    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -3.7168    0.3257 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