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
0.4524 1.5288 1.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 0.9793 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 1.3025 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 0.1220 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.3509 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -0.1006 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 -0.6472 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 0.6630 1.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 -1.2386 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 1.9728 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 -0.1879 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.2553 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 -2.2214 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -0.7320 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -1.3451 -2.1106 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