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
3.1857 0.0791 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 0.4691 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 1.6814 0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 -0.5087 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -0.3525 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 0.8683 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 0.8189 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 2.1401 0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 -1.6030 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 0.7103 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -1.5996 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 2.9693 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -1.8031 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -2.4107 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -1.4589 0.4486 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