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
2.8816 -0.2424 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -0.4068 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 -1.1308 0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 0.2283 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 0.1050 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 0.7490 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 0.5828 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 1.5456 -1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 -0.7334 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 -0.3709 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 0.8313 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 1.6224 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 -1.7639 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 -0.2673 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -0.7491 1.9168 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