3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

C31H53NO3 — CID 58982381

IUPAC3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCCCCCCCCCC1COC2(CC(C)(C)N(OC(C)c3ccccc3)C(CC)(CC)C2)O1
InChIInChI=1S/C31H53NO3/c1-7-10-11-12-13-14-15-19-22-28-23-33-31(34-28)24-29(5,6)32(30(8-2,9-3)25-31)35-26(4)27-20-17-16-18-21-27/h16-18,20-21,26,28H,7-15,19,22-25H2,1-6H3
InChIKeyLFCJBFGAVSRVOT-UHFFFAOYSA-N
MW487.77 g/mol
LogP8.75
Rot. Bonds14

About 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane

3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 58982381) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID58982381
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Name3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCCCCCCCCCC1COC2(CC(C)(C)N(OC(C)c3ccccc3)C(CC)(CC)C2)O1
InChIInChI=1S/C31H53NO3/c1-7-10-11-12-13-14-15-19-22-28-23-33-31(34-28)24-29(5,6)32(30(8-2,9-3)25-31)35-26(4)27-20-17-16-18-21-27/h16-18,20-21,26,28H,7-15,19,22-25H2,1-6H3
InChIKeyLFCJBFGAVSRVOT-UHFFFAOYSA-N
XLogP8.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane (CID 58982381) is 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is CCCCCCCCCCC1COC2(CC(C)(C)N(OC(C)c3ccccc3)C(CC)(CC)C2)O1.
What is the InChIKey of 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is LFCJBFGAVSRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO3/c1-7-10-11-12-13-14-15-19-22-28-23-33-31(34-28)24-29(5,6)32(30(8-2,9-3)25-31)35-26(4)27-20-17-16-18-21-27/h16-18,20-21,26,28H,7-15,19,22-25H2,1-6H3.
What are the key properties of 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane?
3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 487.77 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-7,7-diethyl-9,9-dimethyl-8-(1-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 58982381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).