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
-1.5457 -0.7312 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 -0.5916 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 0.5439 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 0.7462 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 -0.0207 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -1.5713 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -1.2994 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 1.2772 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2521 0.0623 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 1.5846 1.1559 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