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
    4.3316    0.0181   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -0.2598   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.0582   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.6025    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.2366   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.0311    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.2910   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.8469   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -0.0463    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -0.3851   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    0.6727    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.4552    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    0.6546   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -0.9692   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -0.7117   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.6910   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -1.1350    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    0.5426   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.0951    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.6472    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    0.7952    1.8506 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