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
1.9786 -1.3873 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9791 -0.0156 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 0.5961 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 0.7048 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 0.1402 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 0.9739 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 0.4228 0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 2.3602 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -1.3311 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -1.9555 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 1.8198 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3987 2.9458 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -1.6584 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -1.7964 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 -1.8191 -0.7373 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