Monomers
1,3-Butadiene
Identifiers
IUPAC name
buta-1,3-diene
InchI
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
InchI Key
KAKZBPTYRLMSJV-UHFFFAOYSA-N
SMILES
C=CC=C
Canonical SMILES
C=CC=C
Isomeric SMILES
C=CC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H6
Heavy Atom Count
4
Molecular Weight
54.092
Exact Molecular Weight
54.047
Valence Electrons
22
Radical Electrons
0
tPSA
0.0
MolLogP
1.3584
H Bond Acceptors
0
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
-1.7198 0.1946 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -0.3802 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 0.4038 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -0.2048 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -0.3759 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 1.2631 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 -1.4568 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 1.4737 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 0.3565 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -1.2740 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 3
1 5 1 0
1 6 1 0
2 7 1 0
3 8 1 0
4 9 1 0
4 10 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers