10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene

C20H35NO2 — CID 143559741

IUPAC10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene
SMILESCOCCCCCCC1CCCCNCCOC2=C1C=CCC2
InChIInChI=1S/C20H35NO2/c1-22-16-9-3-2-4-10-18-11-7-8-14-21-15-17-23-20-13-6-5-12-19(18)20/h5,12,18,21H,2-4,6-11,13-17H2,1H3
InChIKeyGJJVZCPBTBMXJW-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.59
Rot. Bonds7

About 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene

10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene (PubChem CID 143559741) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene.

Molecular Properties

Compound Name10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene
PubChem CID143559741
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene
SMILESCOCCCCCCC1CCCCNCCOC2=C1C=CCC2
InChIInChI=1S/C20H35NO2/c1-22-16-9-3-2-4-10-18-11-7-8-14-21-15-17-23-20-13-6-5-12-19(18)20/h5,12,18,21H,2-4,6-11,13-17H2,1H3
InChIKeyGJJVZCPBTBMXJW-UHFFFAOYSA-N
XLogP4.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene?
The IUPAC name of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene (CID 143559741) is 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene.
What is the SMILES notation for 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene?
The canonical SMILES for 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene is COCCCCCCC1CCCCNCCOC2=C1C=CCC2.
What is the InChIKey of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene?
The InChIKey is GJJVZCPBTBMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-22-16-9-3-2-4-10-18-11-7-8-14-21-15-17-23-20-13-6-5-12-19(18)20/h5,12,18,21H,2-4,6-11,13-17H2,1H3.
What are the key properties of 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene?
10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene has a molecular weight of 321.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene is sourced from PubChem (CID 143559741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).