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
2.2617 -0.5136 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 0.6675 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 1.6094 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 0.8637 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 -0.0520 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 0.2166 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -0.6099 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 1.4533 -0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -1.3520 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -0.6911 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 1.8078 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 1.6506 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 -1.2144 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 -1.8512 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -1.9844 0.6064 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