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
-0.7892 -1.4127 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 -0.6697 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 0.7222 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 1.3887 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 -2.4383 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -0.9759 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -1.1642 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 1.2033 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 2.4392 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 0.9073 -1.8385 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