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
   -3.8239   -0.5714   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.3806   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.8058   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.6961   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    1.0995   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.2482    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.6230    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    1.7314   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.2758    0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.0109    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.0752    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.0517    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -0.0441   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -1.6478   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    2.0600   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.9815    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.8093    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.0947    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.6736    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.9371    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.6735   -0.2643 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