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
1.8084 0.0822 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 -0.2729 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5428 0.2610 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -0.0788 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 0.8015 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -0.3055 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -0.9940 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 0.9762 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 0.3216 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 -0.7913 0.6026 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