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101711-09-5 | Benzeneacetic acid, α-hydroxy-α-(3-methyl-1-pentyn-1-yl)-, 1-methyl-4-piperidinyl ester
CAS No: 101711-09-5 Catalog No: AG0005AK MDL No:
Product Description
Catalog Number:
AG0005AK
Chemical Name:
Benzeneacetic acid, α-hydroxy-α-(3-methyl-1-pentyn-1-yl)-, 1-methyl-4-piperidinyl ester
CAS Number:
101711-09-5
Molecular Formula:
C20H27NO3
Molecular Weight:
329.4333
IUPAC Name:
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-phenylhept-3-ynoate
InChI:
InChI=1S/C20H27NO3/c1-4-16(2)10-13-20(23,17-8-6-5-7-9-17)19(22)24-18-11-14-21(3)15-12-18/h5-9,16,18,23H,4,11-12,14-15H2,1-3H3
InChI Key:
HDUXUOVCPBZSCM-UHFFFAOYSA-N
SMILES:
CCC(C#CC(c1ccccc1)(C(=O)OC1CCN(CC1)C)O)C
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.199g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.44g/mol
Monoisotopic Mass:
329.199g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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