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
2.4554 0.4042 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -0.6905 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 -1.6392 0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 -0.8370 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 0.0806 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -0.1530 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 0.7160 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 -1.3347 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 1.3555 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 0.4523 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -1.7688 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 -1.5815 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 1.1121 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 2.0543 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 1.8297 0.2347 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