hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate

C26H51NO4 — CID 23462758

IUPAChexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate
SMILESCCCCCCCCC1(C)CC(O)(C(=O)OCCCCCC)CC(C)(C)N1CCCO
InChIInChI=1S/C26H51NO4/c1-6-8-10-12-13-14-17-25(5)22-26(30,23(29)31-20-15-11-9-7-2)21-24(3,4)27(25)18-16-19-28/h28,30H,6-22H2,1-5H3
InChIKeyNODVBMBHGSRURF-UHFFFAOYSA-N
MW441.70 g/mol
LogP5.61
Rot. Bonds16

About hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate

hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate (PubChem CID 23462758) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate
PubChem CID23462758
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Namehexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate
SMILESCCCCCCCCC1(C)CC(O)(C(=O)OCCCCCC)CC(C)(C)N1CCCO
InChIInChI=1S/C26H51NO4/c1-6-8-10-12-13-14-17-25(5)22-26(30,23(29)31-20-15-11-9-7-2)21-24(3,4)27(25)18-16-19-28/h28,30H,6-22H2,1-5H3
InChIKeyNODVBMBHGSRURF-UHFFFAOYSA-N
XLogP5.61
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
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 hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate?
The IUPAC name of hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate (CID 23462758) is hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate.
What is the SMILES notation for hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate?
The canonical SMILES for hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate is CCCCCCCCC1(C)CC(O)(C(=O)OCCCCCC)CC(C)(C)N1CCCO.
What is the InChIKey of hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate?
The InChIKey is NODVBMBHGSRURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-6-8-10-12-13-14-17-25(5)22-26(30,23(29)31-20-15-11-9-7-2)21-24(3,4)27(25)18-16-19-28/h28,30H,6-22H2,1-5H3.
What are the key properties of hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate?
hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate has a molecular weight of 441.70 g/mol, XLogP of 5.61, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate is sourced from PubChem (CID 23462758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).