(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate

C24H47NO3 — CID 150984810

IUPAC(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate
SMILESCCCCCCC(O)(CCCCCC)CCCCOC(=O)C1CCN(C)CC1
InChIInChI=1S/C24H47NO3/c1-4-6-8-10-16-24(27,17-11-9-7-5-2)18-12-13-21-28-23(26)22-14-19-25(3)20-15-22/h22,27H,4-21H2,1-3H3
InChIKeyLQVWTONEBGOWMS-UHFFFAOYSA-N
MW397.64 g/mol
LogP5.71
Rot. Bonds16

About (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate

(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate (PubChem CID 150984810) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate
PubChem CID150984810
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate
SMILESCCCCCCC(O)(CCCCCC)CCCCOC(=O)C1CCN(C)CC1
InChIInChI=1S/C24H47NO3/c1-4-6-8-10-16-24(27,17-11-9-7-5-2)18-12-13-21-28-23(26)22-14-19-25(3)20-15-22/h22,27H,4-21H2,1-3H3
InChIKeyLQVWTONEBGOWMS-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
CID 146502964
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 78877062
nonyl cyclopentanecarboxylate
CID 575427
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917

Frequently Asked Questions

What is the IUPAC name of (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate?
The IUPAC name of (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate (CID 150984810) is (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate?
The canonical SMILES for (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate is CCCCCCC(O)(CCCCCC)CCCCOC(=O)C1CCN(C)CC1.
What is the InChIKey of (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate?
The InChIKey is LQVWTONEBGOWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-6-8-10-16-24(27,17-11-9-7-5-2)18-12-13-21-28-23(26)22-14-19-25(3)20-15-22/h22,27H,4-21H2,1-3H3.
What are the key properties of (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate?
(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate has a molecular weight of 397.64 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 150984810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).