5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid

C24H47NO5 — CID 146479030

IUPAC5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CC(O)C(C(=O)O)CC1CCCCC(CCCCCCO)CCCCCCO
InChIInChI=1S/C24H47NO5/c1-25-19-23(28)22(24(29)30)18-21(25)15-9-8-14-20(12-6-2-4-10-16-26)13-7-3-5-11-17-27/h20-23,26-28H,2-19H2,1H3,(H,29,30)
InChIKeyVWBWCIRDXYEKSV-UHFFFAOYSA-N
MW429.64 g/mol
LogP3.81
Rot. Bonds18

About 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid

5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid (PubChem CID 146479030) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid
PubChem CID146479030
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Name5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CC(O)C(C(=O)O)CC1CCCCC(CCCCCCO)CCCCCCO
InChIInChI=1S/C24H47NO5/c1-25-19-23(28)22(24(29)30)18-21(25)15-9-8-14-20(12-6-2-4-10-16-26)13-7-3-5-11-17-27/h20-23,26-28H,2-19H2,1H3,(H,29,30)
InChIKeyVWBWCIRDXYEKSV-UHFFFAOYSA-N
XLogP3.81
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 53.81
H-Bond Donors ≤ 54
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 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid (CID 146479030) is 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid is CN1CC(O)C(C(=O)O)CC1CCCCC(CCCCCCO)CCCCCCO.
What is the InChIKey of 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid?
The InChIKey is VWBWCIRDXYEKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO5/c1-25-19-23(28)22(24(29)30)18-21(25)15-9-8-14-20(12-6-2-4-10-16-26)13-7-3-5-11-17-27/h20-23,26-28H,2-19H2,1H3,(H,29,30).
What are the key properties of 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid?
5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid has a molecular weight of 429.64 g/mol, XLogP of 3.81, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[11-hydroxy-5-(6-hydroxyhexyl)undecyl]-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 146479030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).