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
2.7018 -0.5121 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3354 -0.4015 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8932 -1.3865 0.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 0.7557 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 1.0502 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 0.2406 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 0.7269 0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -0.9900 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 -1.3814 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 1.5251 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 2.0284 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2567 -1.6554 0.8476 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