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
2.5318 0.9770 1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 0.9656 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 1.9624 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.1548 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -0.3219 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 0.5400 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 1.6367 -1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 0.1777 -2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 -1.6133 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 1.5882 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -0.9415 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 0.9317 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.6653 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 -2.4842 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 -1.5985 -0.5222 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