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
1.3866 1.1048 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 0.2116 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -0.2176 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -1.1088 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 1.5448 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 1.4210 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 -0.1804 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 0.1845 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 -1.5298 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 -1.4302 0.6589 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