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
2.0902 1.3047 -0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -0.0552 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 -0.7400 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 -0.7765 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -0.2969 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 1.0810 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 2.0288 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0267 1.4476 0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -1.3578 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 1.7214 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -1.8981 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 2.3015 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 -2.0280 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -0.8506 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -1.8817 -0.2986 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