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
-1.7581 0.2128 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 0.4574 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -0.4883 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 -0.1852 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 0.8939 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -0.7369 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 1.4030 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 -1.4209 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 -0.9000 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 0.7641 -0.1729 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