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
-2.3029 1.0111 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 -0.3420 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -1.1675 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -0.6965 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 0.2131 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 -0.1194 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 -1.3052 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 0.8706 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 1.2673 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -1.7455 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 1.2599 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 0.7541 -0.3510 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