4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol

C13H25NO2 — CID 86283494

IUPAC4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol
SMILESC=CCC1(CO)CCCN(CCCCO)C1
InChIInChI=1S/C13H25NO2/c1-2-6-13(12-16)7-5-9-14(11-13)8-3-4-10-15/h2,15-16H,1,3-12H2
InChIKeyIMPXQRXGWMWQMK-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.41
Rot. Bonds7

About 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol

4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol (PubChem CID 86283494) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol
PubChem CID86283494
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol
SMILESC=CCC1(CO)CCCN(CCCCO)C1
InChIInChI=1S/C13H25NO2/c1-2-6-13(12-16)7-5-9-14(11-13)8-3-4-10-15/h2,15-16H,1,3-12H2
InChIKeyIMPXQRXGWMWQMK-UHFFFAOYSA-N
XLogP1.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol?
The IUPAC name of 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol (CID 86283494) is 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol?
The canonical SMILES for 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol is C=CCC1(CO)CCCN(CCCCO)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol?
The InChIKey is IMPXQRXGWMWQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-6-13(12-16)7-5-9-14(11-13)8-3-4-10-15/h2,15-16H,1,3-12H2.
What are the key properties of 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol?
4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol has a molecular weight of 227.35 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-ol is sourced from PubChem (CID 86283494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).