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
1.7983 -0.0425 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 0.4171 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 -0.3907 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 0.0443 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -1.0428 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 0.5240 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 1.4330 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 -1.3986 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 1.0350 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -0.5787 -0.0317 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