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
-1.7636 -0.2192 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -0.0227 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 0.0270 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 0.2207 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -0.3426 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -0.2622 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 0.1036 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -0.1039 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 0.3466 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 0.2527 0.2530 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