[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate

C13H17NO4 — CID 66823428

IUPAC[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate
SMILESCCc1ccc(C(COC(C)=O)OC(C)=O)nc1
InChIInChI=1S/C13H17NO4/c1-4-11-5-6-12(14-7-11)13(18-10(3)16)8-17-9(2)15/h5-7,13H,4,8H2,1-3H3
InChIKeyNWOAIZKRBWGDDP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.81
Rot. Bonds5

About [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate

[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate (PubChem CID 66823428) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate
PubChem CID66823428
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate
SMILESCCc1ccc(C(COC(C)=O)OC(C)=O)nc1
InChIInChI=1S/C13H17NO4/c1-4-11-5-6-12(14-7-11)13(18-10(3)16)8-17-9(2)15/h5-7,13H,4,8H2,1-3H3
InChIKeyNWOAIZKRBWGDDP-UHFFFAOYSA-N
XLogP1.81
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate (CID 66823428) is [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate is CCc1ccc(C(COC(C)=O)OC(C)=O)nc1.
What is the InChIKey of [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate?
The InChIKey is NWOAIZKRBWGDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-11-5-6-12(14-7-11)13(18-10(3)16)8-17-9(2)15/h5-7,13H,4,8H2,1-3H3.
What are the key properties of [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate?
[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate has a molecular weight of 251.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate is sourced from PubChem (CID 66823428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).