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
3.2736 0.0998 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -0.4336 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -1.6563 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.4460 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 0.2305 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 -1.0374 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -2.1254 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -1.0798 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 1.4384 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0777 -0.5028 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 1.5531 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 -2.0016 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 2.3134 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 1.1504 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 1.6051 -0.5019 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