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
1.7309 0.4396 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 0.0886 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 -0.0859 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -0.4375 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 0.5947 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 0.5711 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -0.0814 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.0752 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -0.5982 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 -0.5662 0.6300 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