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
1.7775 -0.1303 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -0.1678 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 0.1818 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 0.1289 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -0.4016 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 0.1583 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 -0.4671 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 0.4821 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -0.1713 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 0.3870 -0.8951 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