(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate

C31H61NO4 — CID 67544387

IUPAC(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(O)C(=O)OC1CC(C)(C)N(OCCC)C(C)(C)C1
InChIInChI=1S/C31H61NO4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(7,34)28(33)36-27-25-29(3,4)32(35-24-9-2)30(5,6)26-27/h27,34H,8-26H2,1-7H3
InChIKeyTZGHYBIJQVUFAJ-UHFFFAOYSA-N
MW511.83 g/mol
LogP8.52
Rot. Bonds20

About (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate

(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate (PubChem CID 67544387) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate
PubChem CID67544387
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(O)C(=O)OC1CC(C)(C)N(OCCC)C(C)(C)C1
InChIInChI=1S/C31H61NO4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(7,34)28(33)36-27-25-29(3,4)32(35-24-9-2)30(5,6)26-27/h27,34H,8-26H2,1-7H3
InChIKeyTZGHYBIJQVUFAJ-UHFFFAOYSA-N
XLogP8.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 58.52
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 (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate?
The IUPAC name of (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate (CID 67544387) is (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate is CCCCCCCCCCCCCCCCC(C)(O)C(=O)OC1CC(C)(C)N(OCCC)C(C)(C)C1.
What is the InChIKey of (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate?
The InChIKey is TZGHYBIJQVUFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(7,34)28(33)36-27-25-29(3,4)32(35-24-9-2)30(5,6)26-27/h27,34H,8-26H2,1-7H3.
What are the key properties of (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate?
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate has a molecular weight of 511.83 g/mol, XLogP of 8.52, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate is sourced from PubChem (CID 67544387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).