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
2.1151 1.5943 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.2911 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -0.1671 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9118 -0.5692 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 -0.3530 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 0.8534 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 1.9180 0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 0.9367 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -1.4934 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 1.8469 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -1.5917 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 1.8449 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -1.5318 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 -2.4313 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -1.1479 -1.0217 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