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
3.0486 0.8850 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 0.9023 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 2.0344 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -0.3105 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 -0.4546 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 0.5358 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 0.1314 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2976 1.8801 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -1.9091 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 1.6893 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -1.2205 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0079 2.4634 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 -1.9990 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -2.4722 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 -2.1559 -1.2277 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