1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol

C13H27NO3 — CID 123705169

IUPAC1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol
SMILESCCCCCCCN1CCC(O)C(O)C1CO
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-8-14-9-7-12(16)13(17)11(14)10-15/h11-13,15-17H,2-10H2,1H3
InChIKeyQAGIKQNJARYAFD-UHFFFAOYSA-N
MW245.36 g/mol
LogP0.75
Rot. Bonds7

About 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol

1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 123705169) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol
PubChem CID123705169
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol
SMILESCCCCCCCN1CCC(O)C(O)C1CO
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-8-14-9-7-12(16)13(17)11(14)10-15/h11-13,15-17H,2-10H2,1H3
InChIKeyQAGIKQNJARYAFD-UHFFFAOYSA-N
XLogP0.75
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.75
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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Related Compounds

(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol
CID 15946960
(4R)-2-(hydroxymethyl)-1-propylpiperidine-3,4-diol
CID 143047717
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(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
2-(hydroxymethyl)-1-nonylpiperidin-4-ol
CID 126625553
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
(1-decyl-3-methylpyrrolidin-2-yl)methanamine
CID 102784470
(1-dodecyl-3-methylpyrrolidin-2-yl)methanamine
CID 102784984
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol (CID 123705169) is 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol is CCCCCCCN1CCC(O)C(O)C1CO.
What is the InChIKey of 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is QAGIKQNJARYAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-2-3-4-5-6-8-14-9-7-12(16)13(17)11(14)10-15/h11-13,15-17H,2-10H2,1H3.
What are the key properties of 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol?
1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 245.36 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 123705169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).