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
2.0980 0.8148 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -0.5408 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 -1.3381 0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 -1.0468 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -0.2119 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 -0.7685 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -2.0257 -0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 0.0895 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 1.2619 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 1.2367 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 -2.1386 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -0.2923 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 1.6401 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 1.7575 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 1.5621 0.8444 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