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
    4.5490   -0.4738   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.7225    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    0.6385    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.5765   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.6014   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.4919    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.4336   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    0.3471   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.2900   -1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.3255    0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.2454    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -1.0080    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.4505   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -0.2868   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -0.7504    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -1.3926    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.6449    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    0.7591    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.4763    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    0.1881    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    1.1201    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -1.8848    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -0.8558   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -1.2265    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.3754   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.3373   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    1.4021   -2.3041 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