1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol

C12H21NO4 — CID 91980326

IUPAC1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC=CC=CCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3
InChIKeyYRFCEEWIXYBDJU-UHFFFAOYSA-N
MW243.30 g/mol
LogP-1.12
Rot. Bonds4

About 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol

1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 91980326) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID91980326
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC=CC=CCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3
InChIKeyYRFCEEWIXYBDJU-UHFFFAOYSA-N
XLogP-1.12
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 91980326) is 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol is CC=CC=CCN1CC(O)C(O)C(O)C1CO.
What is the InChIKey of 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is YRFCEEWIXYBDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3.
What are the key properties of 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol?
1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 243.30 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 91980326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).