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
0.8979 1.4502 1.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 0.1721 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.3301 2.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 -0.6286 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 -0.3295 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.8963 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 1.8857 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 1.0321 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 -1.4322 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 2.0340 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 -1.6400 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 1.9523 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -1.4978 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 -2.3400 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 -1.2243 -1.8998 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