ethyl 2-(2-pyridin-4-ylacetyl)pentanoate

C14H19NO3 — CID 83048780

IUPACethyl 2-(2-pyridin-4-ylacetyl)pentanoate
SMILESCCCC(C(=O)Cc1ccncc1)C(=O)OCC
InChIInChI=1S/C14H19NO3/c1-3-5-12(14(17)18-4-2)13(16)10-11-6-8-15-9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyMNGPCMPSKRXBCN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-(2-pyridin-4-ylacetyl)pentanoate

ethyl 2-(2-pyridin-4-ylacetyl)pentanoate (PubChem CID 83048780) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-(2-pyridin-4-ylacetyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-pyridin-4-ylacetyl)pentanoate
PubChem CID83048780
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-(2-pyridin-4-ylacetyl)pentanoate
SMILESCCCC(C(=O)Cc1ccncc1)C(=O)OCC
InChIInChI=1S/C14H19NO3/c1-3-5-12(14(17)18-4-2)13(16)10-11-6-8-15-9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyMNGPCMPSKRXBCN-UHFFFAOYSA-N
XLogP2.17
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-1-pyridin-4-ylhexan-2-one
CID 116707737
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
4-amino-3-methyl-1-pyridin-4-ylbutan-2-one
CID 116564669
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
CID 167574415
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
1,1-difluoro-3-pyridin-4-ylpropan-2-one
CID 112699124
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
[diethoxy(methyl)silyl]methyl 2-pyridin-4-ylacetate
CID 68836561
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
ethyl 2-(1-hydroxy-1-pyridin-4-ylethyl)pentanoate
CID 83042470

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-pyridin-4-ylacetyl)pentanoate?
The IUPAC name of ethyl 2-(2-pyridin-4-ylacetyl)pentanoate (CID 83048780) is ethyl 2-(2-pyridin-4-ylacetyl)pentanoate.
What is the SMILES notation for ethyl 2-(2-pyridin-4-ylacetyl)pentanoate?
The canonical SMILES for ethyl 2-(2-pyridin-4-ylacetyl)pentanoate is CCCC(C(=O)Cc1ccncc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-pyridin-4-ylacetyl)pentanoate?
The InChIKey is MNGPCMPSKRXBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-5-12(14(17)18-4-2)13(16)10-11-6-8-15-9-7-11/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-(2-pyridin-4-ylacetyl)pentanoate?
ethyl 2-(2-pyridin-4-ylacetyl)pentanoate has a molecular weight of 249.31 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-pyridin-4-ylacetyl)pentanoate is sourced from PubChem (CID 83048780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).