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
1.7643 -0.2391 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -0.1962 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 0.1960 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 0.2391 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 0.0247 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 -0.5368 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -0.4670 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 0.4647 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 -0.0201 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 0.5346 1.0637 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