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
1.7081 0.2916 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 0.0705 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 0.1484 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 -0.0692 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 0.5312 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.2496 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1213 -0.1767 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 0.3928 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 -0.3098 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 -0.0131 -1.4724 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