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
3.3159 -0.0138 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 -0.2824 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 -1.0059 -1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 0.2687 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 0.1590 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 -0.5600 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 -1.2139 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -0.5788 -0.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 0.8981 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 -0.4142 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 0.8984 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0225 -1.2891 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 1.7615 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 0.1712 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 1.2013 2.2065 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