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
1.8097 0.2046 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 0.5072 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -0.5102 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 -0.2120 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 0.9842 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 -0.8203 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 1.5294 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 -1.5592 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -0.9374 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 0.8135 0.0963 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