1-but-3-en-2-ylpiperidine-3-carbaldehyde

C10H17NO — CID 62654924

IUPAC1-but-3-en-2-ylpiperidine-3-carbaldehyde
SMILESC=CC(C)N1CCCC(C=O)C1
InChIInChI=1S/C10H17NO/c1-3-9(2)11-6-4-5-10(7-11)8-12/h3,8-10H,1,4-7H2,2H3
InChIKeyPDZPTVYKRHQWMX-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.47
Rot. Bonds3

About 1-but-3-en-2-ylpiperidine-3-carbaldehyde

1-but-3-en-2-ylpiperidine-3-carbaldehyde (PubChem CID 62654924) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-but-3-en-2-ylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-but-3-en-2-ylpiperidine-3-carbaldehyde
PubChem CID62654924
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-but-3-en-2-ylpiperidine-3-carbaldehyde
SMILESC=CC(C)N1CCCC(C=O)C1
InChIInChI=1S/C10H17NO/c1-3-9(2)11-6-4-5-10(7-11)8-12/h3,8-10H,1,4-7H2,2H3
InChIKeyPDZPTVYKRHQWMX-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-ylpiperidine-3-carbaldehyde?
The IUPAC name of 1-but-3-en-2-ylpiperidine-3-carbaldehyde (CID 62654924) is 1-but-3-en-2-ylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-but-3-en-2-ylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-but-3-en-2-ylpiperidine-3-carbaldehyde is C=CC(C)N1CCCC(C=O)C1.
What is the InChIKey of 1-but-3-en-2-ylpiperidine-3-carbaldehyde?
The InChIKey is PDZPTVYKRHQWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-9(2)11-6-4-5-10(7-11)8-12/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 1-but-3-en-2-ylpiperidine-3-carbaldehyde?
1-but-3-en-2-ylpiperidine-3-carbaldehyde has a molecular weight of 167.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-ylpiperidine-3-carbaldehyde is sourced from PubChem (CID 62654924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).