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
1.8262 -2.4916 -1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -1.6597 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -2.0037 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -0.4956 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 0.3991 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 0.4742 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -0.3428 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1954 1.5431 0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 1.5049 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 -3.4006 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 -0.3478 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 1.5776 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 1.1392 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 1.8025 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 2.3010 0.4991 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