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
1.8832 1.5281 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 0.1895 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -0.2706 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -0.6807 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 -0.4497 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 0.8116 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 0.8048 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 2.0390 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 -1.6430 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 2.2258 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -1.7607 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 2.9219 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 -1.2890 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -2.2411 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 -2.1860 0.8177 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