(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol

C17H29NO2 — CID 11108709

IUPAC(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](CO)N1C
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-15-12-13-17(20)16(14-19)18(15)2/h6-11,15-17,19-20H,3-5,12-14H2,1-2H3/b7-6+,9-8+,11-10+/t15-,16+,17-/m1/s1
InChIKeyWARMWDVKZKPUTH-NLJXWTIYSA-N
MW279.42 g/mol
LogP2.66
Rot. Bonds7

About (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol

(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol (PubChem CID 11108709) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol
PubChem CID11108709
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](CO)N1C
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-15-12-13-17(20)16(14-19)18(15)2/h6-11,15-17,19-20H,3-5,12-14H2,1-2H3/b7-6+,9-8+,11-10+/t15-,16+,17-/m1/s1
InChIKeyWARMWDVKZKPUTH-NLJXWTIYSA-N
XLogP2.66
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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(2R,3R,6R)-6-[(1E,3E,5R,7E)-5-hydroxydeca-1,3,7-trienyl]-1,2-dimethylpiperidin-3-ol
CID 162915606

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol?
The IUPAC name of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol (CID 11108709) is (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol.
What is the SMILES notation for (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol?
The canonical SMILES for (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol is CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](CO)N1C.
What is the InChIKey of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol?
The InChIKey is WARMWDVKZKPUTH-NLJXWTIYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-15-12-13-17(20)16(14-19)18(15)2/h6-11,15-17,19-20H,3-5,12-14H2,1-2H3/b7-6+,9-8+,11-10+/t15-,16+,17-/m1/s1.
What are the key properties of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol?
(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol has a molecular weight of 279.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-2-(hydroxymethyl)-1-methylpiperidin-3-ol is sourced from PubChem (CID 11108709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).