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
2.1226 1.3030 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 0.6698 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 0.7865 2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 -0.1029 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -0.2856 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -1.0513 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 -1.1746 -1.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -1.6762 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 0.3409 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 2.1536 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -0.5649 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 -1.8310 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 1.4534 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 0.0738 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -0.0944 -1.4679 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