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

C18H25NO4 — CID 90434245

IUPAC5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCCCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1
InChIInChI=1S/C18H25NO4/c1-3-8-18(2,22)15-7-5-4-6-13(15)12-23-16-10-19-17(21)9-14(16)11-20/h9-11,22H,3-8,12H2,1-2H3,(H,19,21)
InChIKeyGJETWSYJUOGNGH-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.99
Rot. Bonds7

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

5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 90434245) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
PubChem CID90434245
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESCCCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1
InChIInChI=1S/C18H25NO4/c1-3-8-18(2,22)15-7-5-4-6-13(15)12-23-16-10-19-17(21)9-14(16)11-20/h9-11,22H,3-8,12H2,1-2H3,(H,19,21)
InChIKeyGJETWSYJUOGNGH-UHFFFAOYSA-N
XLogP2.99
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.99
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-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (CID 90434245) is 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is CCCC(C)(O)C1=C(COc2c[nH]c(=O)cc2C=O)CCCC1.
What is the InChIKey of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is GJETWSYJUOGNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-8-18(2,22)15-7-5-4-6-13(15)12-23-16-10-19-17(21)9-14(16)11-20/h9-11,22H,3-8,12H2,1-2H3,(H,19,21).
What are the key properties of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 319.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 90434245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).