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
2.2534 -1.0559 0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 0.0225 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 0.5607 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 0.6181 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 0.2085 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -0.8901 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -1.6922 1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 -1.1194 0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 1.0427 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9695 -0.9794 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.5122 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 -1.8806 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 1.2455 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3866 0.4180 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 1.9890 -0.3292 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