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Home > Other Heterocycles > 101564-61-8
101564-61-8 | 5-Hexen-3-ynoic acid, 2-hydroxy-5-methyl-2-(1-methylethyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101564-61-8 Catalog No: AG0004T2 MDL No:
Product Description
Catalog Number:
AG0004T2
Chemical Name:
5-Hexen-3-ynoic acid, 2-hydroxy-5-methyl-2-(1-methylethyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101564-61-8
Molecular Formula:
C17H25NO3
Molecular Weight:
291.3853
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-propan-2-ylhex-5-en-3-ynoate
InChI:
InChI=1S/C17H25NO3/c1-12(2)5-8-17(20,13(3)4)16(19)21-15-11-18-9-6-14(15)7-10-18/h13-15,20H,1,6-7,9-11H2,2-4H3
InChI Key:
OIPYMFMOSBQFCM-UHFFFAOYSA-N
SMILES:
CC(C(C(=O)OC1CN2CCC1CC2)(C#CC(=C)C)O)C
NSC Number:
665866
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.183g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.391g/mol
Monoisotopic Mass:
291.183g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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