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
0.9563 0.2999 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 0.0837 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 -0.0849 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -0.3047 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 0.3437 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.4365 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 0.0433 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 -0.0341 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -0.3555 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -0.4278 -1.7747 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