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
0.6155 0.6486 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.0006 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 0.0033 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 -0.6564 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 1.2123 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 0.6283 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -0.5492 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 0.5641 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 -1.2202 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 -0.6314 -2.1768 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