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
1.1047 -1.8925 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -0.6048 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 -0.4043 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 0.4894 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 0.5034 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 -0.5643 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -0.3020 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -1.8677 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 1.8358 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6926 -2.7169 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 1.4369 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 -2.3771 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 2.6547 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 1.8763 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 1.9329 0.8022 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