(1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one

C15H27NO2 — CID 132528248

IUPAC(1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one
SMILESCCCCCCN1CCCCO[C@H]2C[C@@]2(C)C1=O
InChIInChI=1S/C15H27NO2/c1-3-4-5-6-9-16-10-7-8-11-18-13-12-15(13,2)14(16)17/h13H,3-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyVMKYMSIYZGFSMW-DZGCQCFKSA-N
MW253.39 g/mol
LogP2.98
Rot. Bonds5

About (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one

(1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one (PubChem CID 132528248) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one.

Molecular Properties

Compound Name(1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one
PubChem CID132528248
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one
SMILESCCCCCCN1CCCCO[C@H]2C[C@@]2(C)C1=O
InChIInChI=1S/C15H27NO2/c1-3-4-5-6-9-16-10-7-8-11-18-13-12-15(13,2)14(16)17/h13H,3-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyVMKYMSIYZGFSMW-DZGCQCFKSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one?
The IUPAC name of (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one (CID 132528248) is (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one.
What is the SMILES notation for (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one?
The canonical SMILES for (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one is CCCCCCN1CCCCO[C@H]2C[C@@]2(C)C1=O.
What is the InChIKey of (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one?
The InChIKey is VMKYMSIYZGFSMW-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-4-5-6-9-16-10-7-8-11-18-13-12-15(13,2)14(16)17/h13H,3-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one?
(1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one has a molecular weight of 253.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-7-hexyl-9-methyl-2-oxa-7-azabicyclo[7.1.0]decan-8-one is sourced from PubChem (CID 132528248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).