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
-1.7783 -0.0799 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 0.0629 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -0.0641 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 0.0790 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 -0.2905 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 0.0207 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 0.2756 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -0.2784 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -0.0170 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 0.2917 -1.2001 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