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
    3.7750   -0.7163    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -0.0709    1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -0.5397    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -1.5764   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.1058    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -0.2950   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    0.4283   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    0.0095   -1.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.5679    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    2.2907   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -1.5170   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -0.7096    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -0.2025    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.7756    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.0266    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    1.6640   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    2.8523    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    3.0257   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.3883   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.4166   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.7629   -1.9757 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