pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate

C14H19NO3 — CID 15527484

IUPACpyridin-2-ylmethyl 3-methyl-6-oxoheptanoate
SMILESCC(=O)CCC(C)CC(=O)OCc1ccccn1
InChIInChI=1S/C14H19NO3/c1-11(6-7-12(2)16)9-14(17)18-10-13-5-3-4-8-15-13/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyGILTWTOZZKWFDY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.52
Rot. Bonds7

About pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate

pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate (PubChem CID 15527484) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-methyl-6-oxoheptanoate
PubChem CID15527484
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namepyridin-2-ylmethyl 3-methyl-6-oxoheptanoate
SMILESCC(=O)CCC(C)CC(=O)OCc1ccccn1
InChIInChI=1S/C14H19NO3/c1-11(6-7-12(2)16)9-14(17)18-10-13-5-3-4-8-15-13/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyGILTWTOZZKWFDY-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate?
The IUPAC name of pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate (CID 15527484) is pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate.
What is the SMILES notation for pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate?
The canonical SMILES for pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate is CC(=O)CCC(C)CC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate?
The InChIKey is GILTWTOZZKWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(6-7-12(2)16)9-14(17)18-10-13-5-3-4-8-15-13/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate?
pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate has a molecular weight of 249.31 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate is sourced from PubChem (CID 15527484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).