dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate

C26H48N2O4 — CID 21354939

IUPACdodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1COC2(CC(C)(C)NC(C)(C)C2)C1=O
InChIInChI=1S/C26H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-18-31-22(29)16-17-28-21-32-26(23(28)30)19-24(2,3)27-25(4,5)20-26/h27H,6-21H2,1-5H3
InChIKeySLUHGWPVLZFYIN-UHFFFAOYSA-N
MW452.68 g/mol
LogP5.34
Rot. Bonds14

About dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate

dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate (PubChem CID 21354939) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Namedodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate
PubChem CID21354939
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC Namedodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1COC2(CC(C)(C)NC(C)(C)C2)C1=O
InChIInChI=1S/C26H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-18-31-22(29)16-17-28-21-32-26(23(28)30)19-24(2,3)27-25(4,5)20-26/h27H,6-21H2,1-5H3
InChIKeySLUHGWPVLZFYIN-UHFFFAOYSA-N
XLogP5.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate (CID 21354939) is dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate is CCCCCCCCCCCCOC(=O)CCN1COC2(CC(C)(C)NC(C)(C)C2)C1=O.
What is the InChIKey of dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is SLUHGWPVLZFYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-18-31-22(29)16-17-28-21-32-26(23(28)30)19-24(2,3)27-25(4,5)20-26/h27H,6-21H2,1-5H3.
What are the key properties of dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate?
dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 452.68 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 21354939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).