Monomers

Citraconic acid, dimethyl ester

Identifiers

IUPAC name
dimethyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InchI Key
WQEXBUQDXKPVHR-PLNGDYQASA-N
SMILES
COC(=O)/C=C(\C(=O)OC)/C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C/C(=O)OC)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2298    1.5041    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.7621    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -0.5699   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.0829   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -1.4144   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.0942   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.1733    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    1.2025    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    0.3263    0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    1.5617    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -2.2583   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    2.2096    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.8239    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    2.1001   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -2.4818   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.6524    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    2.4269    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    1.5775    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -3.2188   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -2.1252    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.0751   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers