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
1.7539 0.0776 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 0.0334 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -0.0342 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 -0.0778 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 0.0652 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7176 0.1292 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 0.0496 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 -0.0501 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -0.0632 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7375 -0.1297 -0.1364 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