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
2.9366 0.6066 -1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 0.7620 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 1.9452 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -0.4088 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -0.4354 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 0.6337 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 0.3861 0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 1.9667 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 -1.8345 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 1.3400 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 -1.4084 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 2.6510 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 -1.6945 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -2.5959 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 -1.9140 1.3119 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