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
2.1644 0.9459 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -0.2401 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -0.9654 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 -0.7347 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -0.2425 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 0.9906 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 1.7835 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 1.4028 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -1.0631 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 1.2321 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -1.7469 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 2.2953 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -1.7636 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 -0.3458 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 -1.5480 -0.3066 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