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
2.1624 1.1636 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 -0.1853 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -0.8971 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -0.8609 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -0.3665 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 1.0191 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 1.3193 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 2.1231 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -1.3198 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 1.5908 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 -1.9788 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 2.8681 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -2.3368 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -0.8908 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 -1.2482 0.6824 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