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
1.9556 -0.7998 -1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 0.2989 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 0.9797 -2.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 0.6834 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 0.0347 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 0.4584 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 -0.1234 2.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 1.5986 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -1.1716 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 -0.7460 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 1.5753 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 1.7107 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -0.8750 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 -1.9734 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -1.6505 1.6404 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