3-ethoxy-1-pyridin-4-ylhexan-2-one

C13H19NO2 — CID 116707737

IUPAC3-ethoxy-1-pyridin-4-ylhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1ccncc1
InChIInChI=1S/C13H19NO2/c1-3-5-13(16-4-2)12(15)10-11-6-8-14-9-7-11/h6-9,13H,3-5,10H2,1-2H3
InChIKeyTUZNWXUNDZNSIY-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.40
Rot. Bonds7

About 3-ethoxy-1-pyridin-4-ylhexan-2-one

3-ethoxy-1-pyridin-4-ylhexan-2-one (PubChem CID 116707737) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-ethoxy-1-pyridin-4-ylhexan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-pyridin-4-ylhexan-2-one
PubChem CID116707737
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-ethoxy-1-pyridin-4-ylhexan-2-one
SMILESCCCC(OCC)C(=O)Cc1ccncc1
InChIInChI=1S/C13H19NO2/c1-3-5-13(16-4-2)12(15)10-11-6-8-14-9-7-11/h6-9,13H,3-5,10H2,1-2H3
InChIKeyTUZNWXUNDZNSIY-UHFFFAOYSA-N
XLogP2.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-pyridin-4-ylacetyl)pentanoate
CID 83048780
1-(3,4-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116707862
3-ethoxy-1-pyridin-2-ylhexan-2-one
CID 116707835
1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
CID 167574415
3-ethoxy-1-phenylpentan-2-one
CID 116707454
3-ethoxy-1-(2-methoxyphenyl)hexan-2-one
CID 116707998
1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116708002
4-amino-3-methyl-1-pyridin-4-ylbutan-2-one
CID 116564669
1-(1-butan-2-ylpyrazol-3-yl)-3-ethoxyhexan-2-one
CID 116707987
1-(2-chloro-5-fluorophenyl)-3-ethoxyhexan-2-one
CID 102617817
1,1-difluoro-3-pyridin-4-ylpropan-2-one
CID 112699124
3-ethoxy-1-(1-methylindazol-3-yl)hexan-2-one
CID 116707739

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-pyridin-4-ylhexan-2-one?
The IUPAC name of 3-ethoxy-1-pyridin-4-ylhexan-2-one (CID 116707737) is 3-ethoxy-1-pyridin-4-ylhexan-2-one.
What is the SMILES notation for 3-ethoxy-1-pyridin-4-ylhexan-2-one?
The canonical SMILES for 3-ethoxy-1-pyridin-4-ylhexan-2-one is CCCC(OCC)C(=O)Cc1ccncc1.
What is the InChIKey of 3-ethoxy-1-pyridin-4-ylhexan-2-one?
The InChIKey is TUZNWXUNDZNSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-13(16-4-2)12(15)10-11-6-8-14-9-7-11/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of 3-ethoxy-1-pyridin-4-ylhexan-2-one?
3-ethoxy-1-pyridin-4-ylhexan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-pyridin-4-ylhexan-2-one is sourced from PubChem (CID 116707737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).