5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one

C15H27NO2 — CID 171937911

IUPAC5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
SMILESCC(C)CCCC(=O)C1CC2COCC(C1)N2C
InChIInChI=1S/C15H27NO2/c1-11(2)5-4-6-15(17)12-7-13-9-18-10-14(8-12)16(13)3/h11-14H,4-10H2,1-3H3
InChIKeySHDSWYYMSOCGRW-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.49
Rot. Bonds5

About 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one

5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one (PubChem CID 171937911) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one.

Molecular Properties

Compound Name5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
PubChem CID171937911
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
SMILESCC(C)CCCC(=O)C1CC2COCC(C1)N2C
InChIInChI=1S/C15H27NO2/c1-11(2)5-4-6-15(17)12-7-13-9-18-10-14(8-12)16(13)3/h11-14H,4-10H2,1-3H3
InChIKeySHDSWYYMSOCGRW-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
The IUPAC name of 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one (CID 171937911) is 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one.
What is the SMILES notation for 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
The canonical SMILES for 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one is CC(C)CCCC(=O)C1CC2COCC(C1)N2C.
What is the InChIKey of 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
The InChIKey is SHDSWYYMSOCGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-11(2)5-4-6-15(17)12-7-13-9-18-10-14(8-12)16(13)3/h11-14H,4-10H2,1-3H3.
What are the key properties of 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one?
5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one is sourced from PubChem (CID 171937911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).