Monomers
Isoprene
Identifiers
IUPAC name
2-methylbuta-1,3-diene
InchI
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InchI Key
RRHGJUQNOFWUDK-UHFFFAOYSA-N
SMILES
C=CC(=C)C
Canonical SMILES
CC(=C)C=C
Isomeric SMILES
CC(=C)C=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8
Heavy Atom Count
5
Molecular Weight
68.119
Exact Molecular Weight
68.0626
Valence Electrons
28
Radical Electrons
0
tPSA
0.0
MolLogP
1.7485
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
13 12 0 0 0 0 0 0 0 0999 V2000
1.9249 0.1132 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 -0.4925 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 -0.1966 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 -0.8082 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 0.8251 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 -0.1638 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 0.8599 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -1.2515 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 -1.5456 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 -0.5763 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 0.4280 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 1.7875 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 1.0207 0.5276 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
3 5 1 0
1 6 1 0
1 7 1 0
2 8 1 0
4 9 1 0
4 10 1 0
5 11 1 0
5 12 1 0
5 13 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers