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
1.8068 -0.0966 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 -0.4184 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 0.4129 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 0.0956 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 0.8117 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -0.6915 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 -1.3220 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 1.3185 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 -0.8109 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 0.7007 -0.4447 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