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
1.7883 -0.0532 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 0.2226 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -0.2224 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 0.0505 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 -0.6035 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 0.2788 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 0.7813 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -0.7800 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 0.6006 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 -0.2747 -0.2492 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