1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate

C32H61NO5 — CID 18335951

IUPAC1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate
SMILESCCCCCCCCCCOC(=O)C(CCCCCCCOC1CC(C)(C)NC(C)(C)C1)C(=O)OCCC
InChIInChI=1S/C32H61NO5/c1-7-9-10-11-12-13-16-20-24-38-30(35)28(29(34)37-22-8-2)21-18-15-14-17-19-23-36-27-25-31(3,4)33-32(5,6)26-27/h27-28,33H,7-26H2,1-6H3
InChIKeyJQUHOHARAXXUSS-UHFFFAOYSA-N
MW539.84 g/mol
LogP7.91
Rot. Bonds22

About 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate

1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate (PubChem CID 18335951) has the molecular formula C32H61NO5 and a molecular weight of 539.84 g/mol. Its IUPAC name is 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate
PubChem CID18335951
Molecular FormulaC32H61NO5
Molecular Weight539.84 g/mol
Exact Mass539.45
IUPAC Name1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate
SMILESCCCCCCCCCCOC(=O)C(CCCCCCCOC1CC(C)(C)NC(C)(C)C1)C(=O)OCCC
InChIInChI=1S/C32H61NO5/c1-7-9-10-11-12-13-16-20-24-38-30(35)28(29(34)37-22-8-2)21-18-15-14-17-19-23-36-27-25-31(3,4)33-32(5,6)26-27/h27-28,33H,7-26H2,1-6H3
InChIKeyJQUHOHARAXXUSS-UHFFFAOYSA-N
XLogP7.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate?
The IUPAC name of 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate (CID 18335951) is 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate.
What is the SMILES notation for 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate?
The canonical SMILES for 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate is CCCCCCCCCCOC(=O)C(CCCCCCCOC1CC(C)(C)NC(C)(C)C1)C(=O)OCCC.
What is the InChIKey of 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate?
The InChIKey is JQUHOHARAXXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO5/c1-7-9-10-11-12-13-16-20-24-38-30(35)28(29(34)37-22-8-2)21-18-15-14-17-19-23-36-27-25-31(3,4)33-32(5,6)26-27/h27-28,33H,7-26H2,1-6H3.
What are the key properties of 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate?
1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate has a molecular weight of 539.84 g/mol, XLogP of 7.91, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-propyl 2-[7-(2,2,6,6-tetramethylpiperidin-4-yl)oxyheptyl]propanedioate is sourced from PubChem (CID 18335951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).