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
2.0520 -1.1049 -0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 -0.5247 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 -0.5344 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 0.0994 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 0.1546 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 0.7849 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 1.3065 1.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 0.8542 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -0.4281 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -0.9909 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 0.5416 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 1.6514 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -1.5249 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -0.3427 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 0.0580 -1.8113 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