3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde

C15H27NO2 — CID 114596687

IUPAC3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde
SMILESCC1CC(C)C(C)N(CC2(C=O)CCCOC2)C1
InChIInChI=1S/C15H27NO2/c1-12-7-13(2)14(3)16(8-12)9-15(10-17)5-4-6-18-11-15/h10,12-14H,4-9,11H2,1-3H3
InChIKeyQWAZOGVESCRIOE-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.35
Rot. Bonds3

About 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde

3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde (PubChem CID 114596687) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde
PubChem CID114596687
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde
SMILESCC1CC(C)C(C)N(CC2(C=O)CCCOC2)C1
InChIInChI=1S/C15H27NO2/c1-12-7-13(2)14(3)16(8-12)9-15(10-17)5-4-6-18-11-15/h10,12-14H,4-9,11H2,1-3H3
InChIKeyQWAZOGVESCRIOE-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
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-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde (CID 114596687) is 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde is CC1CC(C)C(C)N(CC2(C=O)CCCOC2)C1.
What is the InChIKey of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde?
The InChIKey is QWAZOGVESCRIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12-7-13(2)14(3)16(8-12)9-15(10-17)5-4-6-18-11-15/h10,12-14H,4-9,11H2,1-3H3.
What are the key properties of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde?
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde has a molecular weight of 253.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 114596687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).