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
2.0642 0.9114 -0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -0.4375 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -1.2244 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 -0.9798 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -0.2272 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 -0.8564 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 -2.1029 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -0.0901 1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 1.2386 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 1.3406 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 -2.0656 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 -0.3907 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 1.6433 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 1.5641 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 1.6766 0.5945 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