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
1.7486 0.2437 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5894 0.2833 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 -0.2673 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 -0.2472 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 -0.1831 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 0.6463 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 0.6999 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 -0.7049 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 0.1853 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -0.6560 -0.2791 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