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
3.0071 0.5923 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 0.6823 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 1.6909 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 -0.2957 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.3922 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 0.5088 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 0.2564 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 1.6353 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -1.5815 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 1.0863 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -1.1025 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 2.4693 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -1.3038 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -1.8277 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 -2.4181 0.4204 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