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
-1.7261 -0.3094 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 0.2353 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 -0.2244 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 0.2956 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 -1.0897 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 0.0417 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.0216 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -1.0139 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 1.0675 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 -0.0242 1.0910 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