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
2.4909 -0.6407 1.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 0.0472 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 1.2036 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -0.6180 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -0.2061 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 1.0840 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 1.2909 -1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 2.1579 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 -1.1914 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 -0.1974 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -1.6774 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 3.0918 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -1.7303 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 -1.9479 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -0.6662 -1.2753 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