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
    4.0747    0.6861   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -0.2906   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.0504   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.2653   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.9484   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.8528    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.3611    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    1.5365    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    0.2691    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.4309    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -2.1527    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    0.6686   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    0.4271   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    1.7199   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -2.0144   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.8263    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.1833   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906    1.1451    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -2.9695    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.9489    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -2.3922   -0.6062 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