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
2.4440 0.9175 -0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 -0.3449 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -1.1169 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -0.8589 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -0.2543 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 1.0969 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 1.9659 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 1.5854 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -1.0732 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 1.2688 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 -1.9272 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 2.5400 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -1.6859 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5404 -0.3968 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -1.7163 0.9428 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