ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate

C12H17NO3 — CID 58878874

IUPACethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C)cn1
InChIInChI=1S/C12H17NO3/c1-3-15-12(14)5-4-8-16-11-7-6-10(2)9-13-11/h6-7,9H,3-5,8H2,1-2H3
InChIKeyCURUVBUEMYGWNH-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate

ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate (PubChem CID 58878874) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate
PubChem CID58878874
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C)cn1
InChIInChI=1S/C12H17NO3/c1-3-15-12(14)5-4-8-16-11-7-6-10(2)9-13-11/h6-7,9H,3-5,8H2,1-2H3
InChIKeyCURUVBUEMYGWNH-UHFFFAOYSA-N
XLogP2.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate?
The IUPAC name of ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate (CID 58878874) is ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate.
What is the SMILES notation for ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate?
The canonical SMILES for ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate is CCOC(=O)CCCOc1ccc(C)cn1.
What is the InChIKey of ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate?
The InChIKey is CURUVBUEMYGWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-15-12(14)5-4-8-16-11-7-6-10(2)9-13-11/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate?
ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate has a molecular weight of 223.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate is sourced from PubChem (CID 58878874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).