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
1.7140 0.2603 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -0.2050 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 0.1868 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 -0.2491 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 0.9270 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 -0.0072 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 -0.8671 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 0.8497 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0113 -0.9110 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 0.0155 -1.1774 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