3-[2-(hydroxymethyl)piperidin-1-yl]propanal

C9H17NO2 — CID 63039807

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]propanal
SMILESO=CCCN1CCCCC1CO
InChIInChI=1S/C9H17NO2/c11-7-3-6-10-5-2-1-4-9(10)8-12/h7,9,12H,1-6,8H2
InChIKeyZQTSBZOVPXIYJK-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.42
Rot. Bonds4

About 3-[2-(hydroxymethyl)piperidin-1-yl]propanal

3-[2-(hydroxymethyl)piperidin-1-yl]propanal (PubChem CID 63039807) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]propanal.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]propanal
PubChem CID63039807
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]propanal
SMILESO=CCCN1CCCCC1CO
InChIInChI=1S/C9H17NO2/c11-7-3-6-10-5-2-1-4-9(10)8-12/h7,9,12H,1-6,8H2
InChIKeyZQTSBZOVPXIYJK-UHFFFAOYSA-N
XLogP0.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]propanal?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]propanal (CID 63039807) is 3-[2-(hydroxymethyl)piperidin-1-yl]propanal.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]propanal?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]propanal is O=CCCN1CCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]propanal?
The InChIKey is ZQTSBZOVPXIYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-7-3-6-10-5-2-1-4-9(10)8-12/h7,9,12H,1-6,8H2.
What are the key properties of 3-[2-(hydroxymethyl)piperidin-1-yl]propanal?
3-[2-(hydroxymethyl)piperidin-1-yl]propanal has a molecular weight of 171.24 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)piperidin-1-yl]propanal is sourced from PubChem (CID 63039807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).