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

C21H31NO5 — CID 90434078

IUPAC5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
SMILESCCCC(C)(O)C1=C(COc2cnc(OCCOC)cc2C=O)CCCC1
InChIInChI=1S/C21H31NO5/c1-4-9-21(2,24)18-8-6-5-7-16(18)15-27-19-13-22-20(12-17(19)14-23)26-11-10-25-3/h12-14,24H,4-11,15H2,1-3H3
InChIKeyIZXGSQMMGCVVOA-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.72
Rot. Bonds11

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

5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde (PubChem CID 90434078) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
PubChem CID90434078
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
SMILESCCCC(C)(O)C1=C(COc2cnc(OCCOC)cc2C=O)CCCC1
InChIInChI=1S/C21H31NO5/c1-4-9-21(2,24)18-8-6-5-7-16(18)15-27-19-13-22-20(12-17(19)14-23)26-11-10-25-3/h12-14,24H,4-11,15H2,1-3H3
InChIKeyIZXGSQMMGCVVOA-UHFFFAOYSA-N
XLogP3.72
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
CID 90427809
3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90434169
3-chloro-5-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 118867760
5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-1H-pyridin-2-one
CID 90427076
5-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 90427296
2-hydroxy-6-[[2-(2-hydroxybutan-2-yl)cyclohexen-1-yl]methoxy]-3-methylbenzaldehyde
CID 90434200
2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 118867840
tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 145045384
2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90428189
2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
CID 71622318
5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 123883405
5-[[2-(2-hydroxybutan-2-yl)cyclohexyl]methoxy]-2-(2-morpholin-4-ylethoxy)pyridine-4-carbaldehyde
CID 90434266

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde (CID 90434078) is 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde is CCCC(C)(O)C1=C(COc2cnc(OCCOC)cc2C=O)CCCC1.
What is the InChIKey of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
The InChIKey is IZXGSQMMGCVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-9-21(2,24)18-8-6-5-7-16(18)15-27-19-13-22-20(12-17(19)14-23)26-11-10-25-3/h12-14,24H,4-11,15H2,1-3H3.
What are the key properties of 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde?
5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde has a molecular weight of 377.48 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde is sourced from PubChem (CID 90434078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).