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
-1.3518 -1.1847 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -0.6985 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.7274 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 1.1730 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -2.2408 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 -0.5670 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -1.3752 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 1.4323 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 2.2231 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 0.5105 0.5120 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