pyridin-2-ylmethyl 6-oxoheptanoate

C13H17NO3 — CID 101269333

IUPACpyridin-2-ylmethyl 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)OCc1ccccn1
InChIInChI=1S/C13H17NO3/c1-11(15)6-2-3-8-13(16)17-10-12-7-4-5-9-14-12/h4-5,7,9H,2-3,6,8,10H2,1H3
InChIKeyKVWQBAFODDQWHM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.27
Rot. Bonds7

About pyridin-2-ylmethyl 6-oxoheptanoate

pyridin-2-ylmethyl 6-oxoheptanoate (PubChem CID 101269333) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is pyridin-2-ylmethyl 6-oxoheptanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 6-oxoheptanoate
PubChem CID101269333
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namepyridin-2-ylmethyl 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)OCc1ccccn1
InChIInChI=1S/C13H17NO3/c1-11(15)6-2-3-8-13(16)17-10-12-7-4-5-9-14-12/h4-5,7,9H,2-3,6,8,10H2,1H3
InChIKeyKVWQBAFODDQWHM-UHFFFAOYSA-N
XLogP2.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 6-oxoheptanoate?
The IUPAC name of pyridin-2-ylmethyl 6-oxoheptanoate (CID 101269333) is pyridin-2-ylmethyl 6-oxoheptanoate.
What is the SMILES notation for pyridin-2-ylmethyl 6-oxoheptanoate?
The canonical SMILES for pyridin-2-ylmethyl 6-oxoheptanoate is CC(=O)CCCCC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 6-oxoheptanoate?
The InChIKey is KVWQBAFODDQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-11(15)6-2-3-8-13(16)17-10-12-7-4-5-9-14-12/h4-5,7,9H,2-3,6,8,10H2,1H3.
What are the key properties of pyridin-2-ylmethyl 6-oxoheptanoate?
pyridin-2-ylmethyl 6-oxoheptanoate has a molecular weight of 235.28 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 6-oxoheptanoate is sourced from PubChem (CID 101269333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).