1-(5-ethoxy-3-pyridinyl)heptan-1-one

C14H21NO2 — CID 115793819

IUPAC1-(5-ethoxy-3-pyridinyl)heptan-1-one
SMILESCCCCCCC(=O)c1cncc(OCC)c1
InChIInChI=1S/C14H21NO2/c1-3-5-6-7-8-14(16)12-9-13(17-4-2)11-15-10-12/h9-11H,3-8H2,1-2H3
InChIKeyTYRQOIPNTMCSEN-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.63
Rot. Bonds8

About 1-(5-ethoxy-3-pyridinyl)heptan-1-one

1-(5-ethoxy-3-pyridinyl)heptan-1-one (PubChem CID 115793819) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(5-ethoxy-3-pyridinyl)heptan-1-one.

Molecular Properties

Compound Name1-(5-ethoxy-3-pyridinyl)heptan-1-one
PubChem CID115793819
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(5-ethoxy-3-pyridinyl)heptan-1-one
SMILESCCCCCCC(=O)c1cncc(OCC)c1
InChIInChI=1S/C14H21NO2/c1-3-5-6-7-8-14(16)12-9-13(17-4-2)11-15-10-12/h9-11H,3-8H2,1-2H3
InChIKeyTYRQOIPNTMCSEN-UHFFFAOYSA-N
XLogP3.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(5-propoxy-3-pyridinyl)butan-1-one
CID 106677594
1-(5-fluoro-3-pyridinyl)undecan-1-one
CID 105091475
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
5-hexoxypyridine-3-carboxylic acid
CID 63850317
5-butoxypyridine-3-carboxylic acid
CID 63851154
1-(5-methyl-3-pyridinyl)pentan-1-one
CID 115374044
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
3-amino-1-(5-ethoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116612385
3-(aminomethyl)-1-(5-ethoxy-3-pyridinyl)pentan-1-one
CID 116596399

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-3-pyridinyl)heptan-1-one?
The IUPAC name of 1-(5-ethoxy-3-pyridinyl)heptan-1-one (CID 115793819) is 1-(5-ethoxy-3-pyridinyl)heptan-1-one.
What is the SMILES notation for 1-(5-ethoxy-3-pyridinyl)heptan-1-one?
The canonical SMILES for 1-(5-ethoxy-3-pyridinyl)heptan-1-one is CCCCCCC(=O)c1cncc(OCC)c1.
What is the InChIKey of 1-(5-ethoxy-3-pyridinyl)heptan-1-one?
The InChIKey is TYRQOIPNTMCSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-6-7-8-14(16)12-9-13(17-4-2)11-15-10-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(5-ethoxy-3-pyridinyl)heptan-1-one?
1-(5-ethoxy-3-pyridinyl)heptan-1-one has a molecular weight of 235.33 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-3-pyridinyl)heptan-1-one is sourced from PubChem (CID 115793819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).