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
-1.6800 -0.4621 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -0.2949 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 0.2999 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 0.4530 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 -0.1599 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -0.9000 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 -0.5890 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 0.6106 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 0.1497 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 0.8927 1.2035 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