2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate

C16H25NO4 — CID 60541445

IUPAC2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)CCOCCOC(=O)c1ccc(OC(C)C)nc1
InChIInChI=1S/C16H25NO4/c1-12(2)7-8-19-9-10-20-16(18)14-5-6-15(17-11-14)21-13(3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyYRPNPPYKNDLWJZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.09
Rot. Bonds9

About 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate

2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate (PubChem CID 60541445) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate
PubChem CID60541445
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)CCOCCOC(=O)c1ccc(OC(C)C)nc1
InChIInChI=1S/C16H25NO4/c1-12(2)7-8-19-9-10-20-16(18)14-5-6-15(17-11-14)21-13(3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyYRPNPPYKNDLWJZ-UHFFFAOYSA-N
XLogP3.09
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutoxy)ethyl benzoate
CID 140608731
6-(3-methylbutoxy)pyridine-3-carboxylic acid
CID 22219927
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
CID 86902595
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
6-propan-2-yloxypyridine-3-carbothioamide
CID 24703491
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
2-(4-bromophenoxy)ethyl 6-methoxypyridine-3-carboxylate
CID 55443983
N-cyclopropyl-N-(3-methylbutan-2-yl)-6-propan-2-yloxypyridine-3-carboxamide
CID 60555580
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
3-methylbutyl pyridine-4-carboxylate
CID 12509138

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate (CID 60541445) is 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate is CC(C)CCOCCOC(=O)c1ccc(OC(C)C)nc1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate?
The InChIKey is YRPNPPYKNDLWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12(2)7-8-19-9-10-20-16(18)14-5-6-15(17-11-14)21-13(3)4/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate?
2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 6-propan-2-yloxypyridine-3-carboxylate is sourced from PubChem (CID 60541445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).