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
Resources
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
-2.6870 1.0194 0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 0.0808 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -0.9398 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3963 0.1984 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 -0.6883 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -0.5273 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -1.3609 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 0.6107 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 1.2096 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 1.0935 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -1.5705 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 0.8743 0.1040 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