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101564-60-7 | 5-Hexen-3-ynoic acid, 2-hydroxy-5-methyl-2-(1-methylethyl)-, 1-methyl-4-piperidinyl ester
CAS No: 101564-60-7 Catalog No: AG0004T3 MDL No:
Product Description
Catalog Number:
AG0004T3
Chemical Name:
5-Hexen-3-ynoic acid, 2-hydroxy-5-methyl-2-(1-methylethyl)-, 1-methyl-4-piperidinyl ester
CAS Number:
101564-60-7
Molecular Formula:
C16H25NO3
Molecular Weight:
279.3746
IUPAC Name:
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-propan-2-ylhex-5-en-3-ynoate
InChI:
InChI=1S/C16H25NO3/c1-12(2)6-9-16(19,13(3)4)15(18)20-14-7-10-17(5)11-8-14/h13-14,19H,1,7-8,10-11H2,2-5H3
InChI Key:
CFZMIFMEOHIJET-UHFFFAOYSA-N
SMILES:
CN1CCC(CC1)OC(=O)C(C(C)C)(C#CC(=C)C)O
NSC Number:
665865
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.183g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.38g/mol
Monoisotopic Mass:
279.183g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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