3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

C26H41NO5 — CID 91352147

About 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 91352147) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 91352147
• Molecular Formula: C26H41NO5
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.30
• IUPAC Name: 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: CCCCC1COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(C)(C)C2)O1
• InChI: InChI=1S/C26H41NO5/c1-6-7-8-22-17-30-26(32-22)18-24(2,3)27(25(4,5)19-26)31-14-13-20-9-11-21(12-10-20)28-15-23-16-29-23/h9-12,22-23H,6-8,13-19H2,1-5H3
• InChIKey: NHIGPWDCKHACCV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The IUPAC name of 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (CID 91352147) is 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The canonical SMILES for 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is CCCCC1COC2(CC(C)(C)N(OCCc3ccc(OCC4CO4)cc3)C(C)(C)C2)O1.

What is the InChIKey of 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The InChIKey is NHIGPWDCKHACCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO5/c1-6-7-8-22-17-30-26(32-22)18-24(2,3)27(25(4,5)19-26)31-14-13-20-9-11-21(12-10-20)28-15-23-16-29-23/h9-12,22-23H,6-8,13-19H2,1-5H3.

What are the key properties of 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 447.62 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-7,7,9,9-tetramethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 91352147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).