5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine

C18H27NO4 — CID 144830019

IUPAC5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine
SMILESCC(C)=CCOCc1ccc(OCCOC2CCCCO2)nc1
InChIInChI=1S/C18H27NO4/c1-15(2)8-10-20-14-16-6-7-17(19-13-16)21-11-12-23-18-5-3-4-9-22-18/h6-8,13,18H,3-5,9-12,14H2,1-2H3
InChIKeyJYTVXUCATMZYFM-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.49
Rot. Bonds9

About 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine

5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine (PubChem CID 144830019) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine.

Molecular Properties

Compound Name5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine
PubChem CID144830019
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine
SMILESCC(C)=CCOCc1ccc(OCCOC2CCCCO2)nc1
InChIInChI=1S/C18H27NO4/c1-15(2)8-10-20-14-16-6-7-17(19-13-16)21-11-12-23-18-5-3-4-9-22-18/h6-8,13,18H,3-5,9-12,14H2,1-2H3
InChIKeyJYTVXUCATMZYFM-UHFFFAOYSA-N
XLogP3.49
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine?
The IUPAC name of 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine (CID 144830019) is 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine.
What is the SMILES notation for 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine?
The canonical SMILES for 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine is CC(C)=CCOCc1ccc(OCCOC2CCCCO2)nc1.
What is the InChIKey of 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine?
The InChIKey is JYTVXUCATMZYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-15(2)8-10-20-14-16-6-7-17(19-13-16)21-11-12-23-18-5-3-4-9-22-18/h6-8,13,18H,3-5,9-12,14H2,1-2H3.
What are the key properties of 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine?
5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine has a molecular weight of 321.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine is sourced from PubChem (CID 144830019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).