Monomers
Fumaric acid
Identifiers
IUPAC name
(E)-but-2-enedioic acid
InchI
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InchI Key
VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES
OC(=O)/C=C/C(=O)O
Canonical SMILES
C(=CC(=O)O)C(=O)O
Isomeric SMILES
C(=C/C(=O)O)\C(=O)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H4O4
Heavy Atom Count
8
Molecular Weight
116.072
Exact Molecular Weight
116.011
Valence Electrons
44
Radical Electrons
0
tPSA
74.6
MolLogP
-0.2882
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
12 11 0 0 0 0 0 0 0 0999 V2000
2.3997 -0.4114 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 -0.2514 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -0.2617 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 -0.0704 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 -0.0546 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 0.1268 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 0.1351 1.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4714 0.2924 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -0.1984 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 0.0550 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -0.1825 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 0.8211 -0.7780 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
1 9 1 0
4 10 1 0
5 11 1 0
8 12 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers