1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C19H31NO4 — CID 23276398

About 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 23276398) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• PubChem CID: 23276398
• Molecular Formula: C19H31NO4
• Molecular Weight: 337.46 g/mol
• Exact Mass: 337.23
• IUPAC Name: 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• SMILES: CC(C)CCN1C(=O)CC2CCC(C)C3CCC4(C)OOC23C1O4
• InChI: InChI=1S/C19H31NO4/c1-12(2)8-10-20-16(21)11-14-6-5-13(3)15-7-9-18(4)22-17(20)19(14,15)24-23-18/h12-15,17H,5-11H2,1-4H3
• InChIKey: SYUYRWDANMJWQO-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.46
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The IUPAC name of 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 23276398) is 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

What is the SMILES notation for 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The canonical SMILES for 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is CC(C)CCN1C(=O)CC2CCC(C)C3CCC4(C)OOC23C1O4.

What is the InChIKey of 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The InChIKey is SYUYRWDANMJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-12(2)8-10-20-16(21)11-14-6-5-13(3)15-7-9-18(4)22-17(20)19(14,15)24-23-18/h12-15,17H,5-11H2,1-4H3.

What are the key properties of 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 337.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-11-(3-methylbutyl)-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 23276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).