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
1.2995 -0.2030 -2.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 0.4132 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 1.0779 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 0.2833 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 -0.4115 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -0.5337 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 -1.2003 0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 0.0564 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 0.1614 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 0.7617 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 -0.8879 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 0.4824 2.7603 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