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
2.8779 1.0708 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 0.2095 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -0.9963 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 0.6456 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 -0.1192 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 0.3931 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 -0.3414 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 1.7377 -0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 -1.5652 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 0.7881 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 1.7118 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 2.2466 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 -2.0627 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -1.6389 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -2.0796 -0.3290 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