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
-1.5423 0.2188 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 0.4177 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 -0.4246 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 -0.2327 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 0.8590 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -0.5930 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 1.2298 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -1.2226 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -0.8316 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 0.5793 1.7285 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