3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde

C17H25NO3 — CID 90428188

IUPAC3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
SMILESCCC(C)(O)C1CCCCC1COc1cccnc1C=O
InChIInChI=1S/C17H25NO3/c1-3-17(2,20)14-8-5-4-7-13(14)12-21-16-9-6-10-18-15(16)11-19/h6,9-11,13-14,20H,3-5,7-8,12H2,1-2H3
InChIKeyVXGAEYOLMLGEHC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.24
Rot. Bonds6

About 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde

3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde (PubChem CID 90428188) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
PubChem CID90428188
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
SMILESCCC(C)(O)C1CCCCC1COc1cccnc1C=O
InChIInChI=1S/C17H25NO3/c1-3-17(2,20)14-8-5-4-7-13(14)12-21-16-9-6-10-18-15(16)11-19/h6,9-11,13-14,20H,3-5,7-8,12H2,1-2H3
InChIKeyVXGAEYOLMLGEHC-UHFFFAOYSA-N
XLogP3.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde?
The IUPAC name of 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde (CID 90428188) is 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde is CCC(C)(O)C1CCCCC1COc1cccnc1C=O.
What is the InChIKey of 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde?
The InChIKey is VXGAEYOLMLGEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-17(2,20)14-8-5-4-7-13(14)12-21-16-9-6-10-18-15(16)11-19/h6,9-11,13-14,20H,3-5,7-8,12H2,1-2H3.
What are the key properties of 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde?
3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde has a molecular weight of 291.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 90428188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).