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
2.4213 0.7656 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -0.5247 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -1.4197 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -0.9177 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -0.2242 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 1.1883 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 2.0202 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 1.7648 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -1.0049 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 1.0904 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -2.0457 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 2.7614 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 -2.0463 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 -0.5159 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -0.8914 -0.5317 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