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172611-73-3 | 2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
CAS No: 172611-73-3 Catalog No: AG003EOO MDL No:
Product Description
Catalog Number:
AG003EOO
Chemical Name:
2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
CAS Number:
172611-73-3
Molecular Formula:
C20H27NO3
Molecular Weight:
329.4333
IUPAC Name:
3-hydroxy-2-[N-[4-(hydroxymethyl)phenyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
InChI:
InChI=1S/C20H27NO3/c1-13(2)9-16(21-15-7-5-14(12-22)6-8-15)19-17(23)10-20(3,4)11-18(19)24/h5-8,13,22-23H,9-12H2,1-4H3
InChI Key:
UKAQNIKHOWTQFY-UHFFFAOYSA-N
SMILES:
OCc1ccc(cc1)NC(=C1C(=O)CC(CC1=O)(C)C)CC(C)C
Properties
Complexity:
523
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:
2
Isotope Atom Count:
0
Molecular Weight:
329.44g/mol
Monoisotopic Mass:
329.199g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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