[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate

C13H17NO4 — CID 163733959

IUPAC[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate
SMILESCCC(=O)OCOC(=O)Cc1cccc(CC)n1
InChIInChI=1S/C13H17NO4/c1-3-10-6-5-7-11(14-10)8-13(16)18-9-17-12(15)4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyLBZWCUDPTGCQDE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.64
Rot. Bonds6

About [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate

[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate (PubChem CID 163733959) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate.

Molecular Properties

Compound Name[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate
PubChem CID163733959
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate
SMILESCCC(=O)OCOC(=O)Cc1cccc(CC)n1
InChIInChI=1S/C13H17NO4/c1-3-10-6-5-7-11(14-10)8-13(16)18-9-17-12(15)4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyLBZWCUDPTGCQDE-UHFFFAOYSA-N
XLogP1.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate?
The IUPAC name of [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate (CID 163733959) is [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate.
What is the SMILES notation for [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate?
The canonical SMILES for [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate is CCC(=O)OCOC(=O)Cc1cccc(CC)n1.
What is the InChIKey of [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate?
The InChIKey is LBZWCUDPTGCQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-10-6-5-7-11(14-10)8-13(16)18-9-17-12(15)4-2/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate?
[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate is sourced from PubChem (CID 163733959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).