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
2.7123 -0.9745 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 -0.1253 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 1.0098 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 -0.6125 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 0.1105 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -0.4520 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7112 0.2639 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 -1.7375 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 1.4904 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 -0.7356 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 -1.6300 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0972 -2.1508 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 1.9781 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 2.0643 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 1.5014 1.3560 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