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
1.8126 0.0160 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 0.3682 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -0.3991 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 -0.0171 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 0.6342 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 -0.8725 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 1.2639 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 -1.2955 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 -0.5831 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 0.8852 0.5724 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