5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde

C16H21NO4 — CID 90434243

IUPAC5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1
InChIInChI=1S/C16H21NO4/c1-16(2,20)13-6-4-3-5-11(13)10-21-14-8-17-15(19)7-12(14)9-18/h7-9,20H,3-6,10H2,1-2H3,(H,17,19)
InChIKeyOZQCOXWUOYNQGB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.21
Rot. Bonds5

About 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde

5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 90434243) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
PubChem CID90434243
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1
InChIInChI=1S/C16H21NO4/c1-16(2,20)13-6-4-3-5-11(13)10-21-14-8-17-15(19)7-12(14)9-18/h7-9,20H,3-6,10H2,1-2H3,(H,17,19)
InChIKeyOZQCOXWUOYNQGB-UHFFFAOYSA-N
XLogP2.21
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (CID 90434243) is 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is CC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1.
What is the InChIKey of 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is OZQCOXWUOYNQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,20)13-6-4-3-5-11(13)10-21-14-8-17-15(19)7-12(14)9-18/h7-9,20H,3-6,10H2,1-2H3,(H,17,19).
What are the key properties of 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 291.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 90434243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).