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
2.8352 1.2446 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 0.4559 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 -0.4945 1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 0.7397 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3633 0.0049 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 0.3336 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 1.3271 -2.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -0.4316 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -1.1547 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 0.9467 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 1.5627 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -0.2142 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 -1.9402 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 -1.6053 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -0.7747 1.6543 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