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
2.3528 0.6781 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -0.6250 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -1.4452 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -1.0379 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -0.1856 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -0.6475 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 -1.8537 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 0.2128 -0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 1.2427 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 0.9038 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 -2.0724 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 -0.0877 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 1.7647 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 1.3767 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 1.7760 0.6596 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