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
1.6705 0.7610 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 -0.2415 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -0.3552 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 -1.3589 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 0.6599 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 1.4807 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 0.8456 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 -0.9975 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 -1.4914 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -2.0864 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 0.2908 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 0.8643 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 1.6286 -0.1667 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