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
    4.0573    0.6967    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.9158    0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.0669    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -0.8975   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    0.2859    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -0.5079   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.2606   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0045   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.8252    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    1.0535    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -1.6750   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.8209   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    1.4666    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.3010    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    1.1360    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    2.1213    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.4206    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    0.8525   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -1.3524   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -2.4106   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -2.2523   -1.5948 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