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 -1.0056 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 -0.1930 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 0.9797 0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 -0.6947 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -0.1081 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 1.2640 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 2.1463 0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 1.7352 0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 -0.9478 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.6989 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -1.7805 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 2.6810 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -0.2907 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -1.5607 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 -1.5264 0.3408 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