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
2.0849 1.0950 -0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -0.0261 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -0.5215 -2.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 -0.6587 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 -0.2428 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -0.9294 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -1.9410 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 -0.4718 1.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 0.9639 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 1.0999 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 -1.5527 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -0.6439 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 1.2607 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 0.7441 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 1.8242 0.1362 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