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

C17H23NO4 — CID 90434239

IUPAC5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1
InChIInChI=1S/C17H23NO4/c1-3-17(2,21)14-7-5-4-6-12(14)11-22-15-9-18-16(20)8-13(15)10-19/h8-10,21H,3-7,11H2,1-2H3,(H,18,20)
InChIKeySPZVBUHSZUGSBV-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.60
Rot. Bonds6

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

5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 90434239) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
PubChem CID90434239
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1
InChIInChI=1S/C17H23NO4/c1-3-17(2,21)14-7-5-4-6-12(14)11-22-15-9-18-16(20)8-13(15)10-19/h8-10,21H,3-7,11H2,1-2H3,(H,18,20)
InChIKeySPZVBUHSZUGSBV-UHFFFAOYSA-N
XLogP2.60
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (CID 90434239) is 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is CCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1.
What is the InChIKey of 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is SPZVBUHSZUGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-17(2,21)14-7-5-4-6-12(14)11-22-15-9-18-16(20)8-13(15)10-19/h8-10,21H,3-7,11H2,1-2H3,(H,18,20).
What are the key properties of 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 305.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 90434239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).