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
1.7820 -0.1918 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 0.1745 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 -0.1867 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 0.1824 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 0.0920 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 -0.7882 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 0.7871 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -0.7844 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7519 0.7820 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 -0.0668 -0.0848 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