acetic acid;(5-methyl-2-pyridinyl)methyl acetate

C11H15NO4 — CID 162312014

IUPACacetic acid;(5-methyl-2-pyridinyl)methyl acetate
SMILESCC(=O)O.CC(=O)OCc1ccc(C)cn1
InChIInChI=1S/C9H11NO2.C2H4O2/c1-7-3-4-9(10-5-7)6-12-8(2)11;1-2(3)4/h3-5H,6H2,1-2H3;1H3,(H,3,4)
InChIKeyDXOMGAYIQQPBOJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.54
Rot. Bonds2

About acetic acid;(5-methyl-2-pyridinyl)methyl acetate

acetic acid;(5-methyl-2-pyridinyl)methyl acetate (PubChem CID 162312014) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is acetic acid;(5-methyl-2-pyridinyl)methyl acetate.

Molecular Properties

Compound Nameacetic acid;(5-methyl-2-pyridinyl)methyl acetate
PubChem CID162312014
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameacetic acid;(5-methyl-2-pyridinyl)methyl acetate
SMILESCC(=O)O.CC(=O)OCc1ccc(C)cn1
InChIInChI=1S/C9H11NO2.C2H4O2/c1-7-3-4-9(10-5-7)6-12-8(2)11;1-2(3)4/h3-5H,6H2,1-2H3;1H3,(H,3,4)
InChIKeyDXOMGAYIQQPBOJ-UHFFFAOYSA-N
XLogP1.54
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
(5-chloro-2-pyridinyl)methyl acetate
CID 14517150
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
[5-(hydroxymethyl)pyrazin-2-yl]methyl acetate
CID 59478480
[5-(1,3-dioxolan-2-ylmethoxy)-2-pyridinyl]methyl acetate
CID 66630587
5-methyl-2-(phenoxymethyl)pyridine
CID 123739450
3-(5-methyl-2-pyridinyl)propanoic acid
CID 79002141
[5-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]methyl acetate
CID 122423779
[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate
CID 10969381
5-methyl-2-(propan-2-yloxymethyl)pyridine
CID 164949259
[5-(ethylcarbamoylcarbamoyl)-2-pyridinyl]methyl acetate
CID 67866156
5-methyl-2-[2-(5-methyl-2-pyridinyl)ethyl]pyridine
CID 86125862

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5-methyl-2-pyridinyl)methyl acetate?
The IUPAC name of acetic acid;(5-methyl-2-pyridinyl)methyl acetate (CID 162312014) is acetic acid;(5-methyl-2-pyridinyl)methyl acetate.
What is the SMILES notation for acetic acid;(5-methyl-2-pyridinyl)methyl acetate?
The canonical SMILES for acetic acid;(5-methyl-2-pyridinyl)methyl acetate is CC(=O)O.CC(=O)OCc1ccc(C)cn1.
What is the InChIKey of acetic acid;(5-methyl-2-pyridinyl)methyl acetate?
The InChIKey is DXOMGAYIQQPBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C2H4O2/c1-7-3-4-9(10-5-7)6-12-8(2)11;1-2(3)4/h3-5H,6H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;(5-methyl-2-pyridinyl)methyl acetate?
acetic acid;(5-methyl-2-pyridinyl)methyl acetate has a molecular weight of 225.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5-methyl-2-pyridinyl)methyl acetate is sourced from PubChem (CID 162312014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).