1-acetylpiperidine-3-carbaldehyde

C8H13NO2 — CID 54038629

IUPAC1-acetylpiperidine-3-carbaldehyde
SMILESCC(=O)N1CCCC(C=O)C1
InChIInChI=1S/C8H13NO2/c1-7(11)9-4-2-3-8(5-9)6-10/h6,8H,2-5H2,1H3
InChIKeySYUMWXVBQIRTKG-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.44
Rot. Bonds1

About 1-acetylpiperidine-3-carbaldehyde

1-acetylpiperidine-3-carbaldehyde (PubChem CID 54038629) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-acetylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-acetylpiperidine-3-carbaldehyde
PubChem CID54038629
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-acetylpiperidine-3-carbaldehyde
SMILESCC(=O)N1CCCC(C=O)C1
InChIInChI=1S/C8H13NO2/c1-7(11)9-4-2-3-8(5-9)6-10/h6,8H,2-5H2,1H3
InChIKeySYUMWXVBQIRTKG-UHFFFAOYSA-N
XLogP0.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpiperidine-3-carbaldehyde?
The IUPAC name of 1-acetylpiperidine-3-carbaldehyde (CID 54038629) is 1-acetylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-acetylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-acetylpiperidine-3-carbaldehyde is CC(=O)N1CCCC(C=O)C1.
What is the InChIKey of 1-acetylpiperidine-3-carbaldehyde?
The InChIKey is SYUMWXVBQIRTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(11)9-4-2-3-8(5-9)6-10/h6,8H,2-5H2,1H3.
What are the key properties of 1-acetylpiperidine-3-carbaldehyde?
1-acetylpiperidine-3-carbaldehyde has a molecular weight of 155.20 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpiperidine-3-carbaldehyde is sourced from PubChem (CID 54038629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).