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
   -4.6288    0.0191   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.9998   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.6314   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -0.5502    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.2705    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.0378    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.3380    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.8540    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -1.9453    1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.1345    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.6380    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    0.3634   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    0.9553   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.9064   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657   -0.2066   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    0.4076   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.9762   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    1.1927    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -1.9867    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -1.6139   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.6822    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -0.2320   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    1.0490    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    0.9514   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    0.8299   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    1.3721   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.6482    0.3786 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