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
Resources
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
2.1113 0.6334 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 0.5212 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -0.2702 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 -0.9138 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 0.0309 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 1.2091 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 0.1412 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 1.0495 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -1.2203 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -1.3999 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -0.0430 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 1.0339 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 -0.7723 -1.3723 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