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
3.0999 -0.2242 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 0.2778 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 1.3954 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 -0.5290 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -0.2781 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 0.9010 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 0.9723 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 2.0040 -1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 -1.3588 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 0.2410 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -1.5289 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 2.9468 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -2.1688 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 -0.9109 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -1.7396 1.3542 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