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
1.4270 0.8847 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 0.5831 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 -0.6162 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -0.8691 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 0.2473 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 1.7581 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 1.2403 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -1.3007 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 -1.7342 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -0.1932 1.5162 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