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
-1.4540 0.0694 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 0.1473 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 0.2484 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 -0.6050 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 0.6138 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 -0.6931 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 1.2065 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 0.9261 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 -1.2930 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 -0.6204 0.9495 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