Monomers

Citraconic acid

Identifiers

IUPAC name
(Z)-2-methylbut-2-enedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InchI Key
HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES
OC(=O)/C=C(\C(=O)O)/C
Canonical SMILES
CC(=CC(=O)O)C(=O)O
Isomeric SMILES
C/C(=C/C(=O)O)/C(=O)O
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.0639   -0.5672   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -0.6779   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -1.6222    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.2659   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.2011   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.1739   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    2.1011   -1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    1.1799    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.8667    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.9055   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.0569   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    2.0740    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.7943    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.8827    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -0.7364    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  1 10  1  0
  4 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers