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

C18H24ClNO3 — CID 90434169

IUPAC3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCCCC(C)(O)C1=C(COc2cncc(Cl)c2C=O)CCCC1
InChIInChI=1S/C18H24ClNO3/c1-3-8-18(2,22)15-7-5-4-6-13(15)12-23-17-10-20-9-16(19)14(17)11-21/h9-11,22H,3-8,12H2,1-2H3
InChIKeyWFVSIGNCKPFCMC-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.35
Rot. Bonds7

About 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90434169) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID90434169
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCCCC(C)(O)C1=C(COc2cncc(Cl)c2C=O)CCCC1
InChIInChI=1S/C18H24ClNO3/c1-3-8-18(2,22)15-7-5-4-6-13(15)12-23-17-10-20-9-16(19)14(17)11-21/h9-11,22H,3-8,12H2,1-2H3
InChIKeyWFVSIGNCKPFCMC-UHFFFAOYSA-N
XLogP4.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 90434169) is 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is CCCC(C)(O)C1=C(COc2cncc(Cl)c2C=O)CCCC1.
What is the InChIKey of 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is WFVSIGNCKPFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-3-8-18(2,22)15-7-5-4-6-13(15)12-23-17-10-20-9-16(19)14(17)11-21/h9-11,22H,3-8,12H2,1-2H3.
What are the key properties of 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 337.85 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).