2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol

C14H29NO4 — CID 12766488

IUPAC2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
SMILESCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3
InChIKeyVGSQNAQYXKTCLP-UHFFFAOYSA-N
MW275.39 g/mol
LogP0.11
Rot. Bonds8

About 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol

2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol (PubChem CID 12766488) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
PubChem CID12766488
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Name2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
SMILESCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIInChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3
InChIKeyVGSQNAQYXKTCLP-UHFFFAOYSA-N
XLogP0.11
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.11
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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Related Compounds

(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol (CID 12766488) is 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol is CCCCCCCCN1CC(O)C(O)C(O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
The InChIKey is VGSQNAQYXKTCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-9-12(17)14(19)13(18)11(15)10-16/h11-14,16-19H,2-10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol?
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol has a molecular weight of 275.39 g/mol, XLogP of 0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol is sourced from PubChem (CID 12766488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).