3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane

C31H51NO5 — CID 23615035

About 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane

3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 23615035) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
• PubChem CID: 23615035
• Molecular Formula: C31H51NO5
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.38
• IUPAC Name: 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane
• SMILES: CCCCC1(CC)COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1
• InChI: InChI=1S/C31H51NO5/c1-8-12-17-29(9-2)22-35-31(36-23-29)20-28(6,7)32(30(10-3,11-4)21-31)37-24(5)25-13-15-26(16-14-25)33-18-27-19-34-27/h13-16,24,27H,8-12,17-23H2,1-7H3
• InChIKey: UDPXOKRJCDBKBH-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	7.22
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-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?

The IUPAC name of 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane (CID 23615035) is 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane.

What is the SMILES notation for 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?

The canonical SMILES for 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is CCCCC1(CC)COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(CC)(CC)C2)OC1.

What is the InChIKey of 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?

The InChIKey is UDPXOKRJCDBKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO5/c1-8-12-17-29(9-2)22-35-31(36-23-29)20-28(6,7)32(30(10-3,11-4)21-31)37-24(5)25-13-15-26(16-14-25)33-18-27-19-34-27/h13-16,24,27H,8-12,17-23H2,1-7H3.

What are the key properties of 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane?

3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 517.75 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-3,10,10-triethyl-8,8-dimethyl-9-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 23615035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).