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
1.5905 -0.6925 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 0.0246 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 -0.0097 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 0.6943 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 -1.3016 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -0.6823 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 0.6025 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -0.6017 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 0.6809 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 1.2855 -0.5318 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