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
1.6841 -1.7398 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 -0.3779 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 0.0004 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 0.5883 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 0.4649 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -0.7344 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 -0.7162 0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -1.9991 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 1.7784 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -2.2951 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 1.6539 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 -2.7902 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 2.5627 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 1.6108 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 1.9932 1.4035 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