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
-1.8062 -0.0656 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 -0.4244 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 0.3931 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 0.0735 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 0.8250 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 -0.6455 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -1.3166 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 1.3059 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 0.6753 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 -0.8207 -0.4962 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