3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one

C17H30F3NO4 — CID 123265560

IUPAC3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESCC(C)COC1CCCC(N)C(=O)OC(C)C1OCCCC(F)(F)F
InChIInChI=1S/C17H30F3NO4/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20/h11-15H,4-10,21H2,1-3H3
InChIKeyADQGUYPBSOBLGU-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.20
Rot. Bonds7

About 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one

3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 123265560) has the molecular formula C17H30F3NO4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID123265560
Molecular FormulaC17H30F3NO4
Molecular Weight369.42 g/mol
Exact Mass369.21
IUPAC Name3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESCC(C)COC1CCCC(N)C(=O)OC(C)C1OCCCC(F)(F)F
InChIInChI=1S/C17H30F3NO4/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20/h11-15H,4-10,21H2,1-3H3
InChIKeyADQGUYPBSOBLGU-UHFFFAOYSA-N
XLogP3.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one (CID 123265560) is 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one is CC(C)COC1CCCC(N)C(=O)OC(C)C1OCCCC(F)(F)F.
What is the InChIKey of 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is ADQGUYPBSOBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3NO4/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20/h11-15H,4-10,21H2,1-3H3.
What are the key properties of 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 123265560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).