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
3.1527 0.2433 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 0.5808 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 1.8116 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -0.4569 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -0.3710 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 0.7951 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 0.6784 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 2.0753 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 -1.6865 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 0.9689 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -1.4982 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 2.8318 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -1.8978 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -2.4747 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 -1.6001 -0.4247 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