14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one

C20H39NO3 — CID 11393691

IUPAC14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](CO)N1
InChIInChI=1S/C20H39NO3/c1-17(23)12-10-8-6-4-2-3-5-7-9-11-13-18-14-15-20(24)19(16-22)21-18/h18-22,24H,2-16H2,1H3/t18-,19+,20+/m0/s1
InChIKeyDIMNETMAIUHJFR-XUVXKRRUSA-N
MW341.54 g/mol
LogP3.73
Rot. Bonds14

About 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one

14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one (PubChem CID 11393691) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one.

Molecular Properties

Compound Name14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
PubChem CID11393691
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](CO)N1
InChIInChI=1S/C20H39NO3/c1-17(23)12-10-8-6-4-2-3-5-7-9-11-13-18-14-15-20(24)19(16-22)21-18/h18-22,24H,2-16H2,1H3/t18-,19+,20+/m0/s1
InChIKeyDIMNETMAIUHJFR-XUVXKRRUSA-N
XLogP3.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one?
The IUPAC name of 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one (CID 11393691) is 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one.
What is the SMILES notation for 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one?
The canonical SMILES for 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one is CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](CO)N1.
What is the InChIKey of 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one?
The InChIKey is DIMNETMAIUHJFR-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H39NO3/c1-17(23)12-10-8-6-4-2-3-5-7-9-11-13-18-14-15-20(24)19(16-22)21-18/h18-22,24H,2-16H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one?
14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one has a molecular weight of 341.54 g/mol, XLogP of 3.73, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one is sourced from PubChem (CID 11393691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).