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
-1.6769 -0.6738 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -0.0687 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 0.0581 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 0.6747 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 -0.7819 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 -1.0948 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 0.3489 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -0.3609 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 0.8060 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 1.0922 -0.9337 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