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
    4.3537   -0.4188   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.8370   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.0792   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    1.0640    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.5878   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    0.1095    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -0.4569   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.6097   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    0.2264    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.3727   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.4637    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    0.2227   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -1.3323   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    0.0990    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -1.5858   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.4811    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    0.1025    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -0.1360   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    2.1778   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    1.4901    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.9415    0.7978 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