Name: ethyl 5-[(3E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-1-ynyl)nicotinate
SMILES:
CCOC(=O)c1cncc(C#C/C=C/C2=C(C)CCCC2(C)C)c1Molecular Processing
Molecular formula
C21H25NO2
Molecular weight
323.44
Exact mass
323.1885
XLogP
4.69
TPSA
39.19
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
24
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.429
Molar refractivity
96.54
Supplementary Information
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