1-(2-hexyl-2H-pyridin-1-yl)ethanone

C13H21NO — CID 134159655

IUPAC1-(2-hexyl-2H-pyridin-1-yl)ethanone
SMILESCCCCCCC1C=CC=CN1C(C)=O
InChIInChI=1S/C13H21NO/c1-3-4-5-6-9-13-10-7-8-11-14(13)12(2)15/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyYVYSUSYRDKUEBX-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-hexyl-2H-pyridin-1-yl)ethanone

1-(2-hexyl-2H-pyridin-1-yl)ethanone (PubChem CID 134159655) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(2-hexyl-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-hexyl-2H-pyridin-1-yl)ethanone
PubChem CID134159655
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(2-hexyl-2H-pyridin-1-yl)ethanone
SMILESCCCCCCC1C=CC=CN1C(C)=O
InChIInChI=1S/C13H21NO/c1-3-4-5-6-9-13-10-7-8-11-14(13)12(2)15/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyYVYSUSYRDKUEBX-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-hexyl-2H-pyridin-1-yl)ethanone?
The IUPAC name of 1-(2-hexyl-2H-pyridin-1-yl)ethanone (CID 134159655) is 1-(2-hexyl-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(2-hexyl-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 1-(2-hexyl-2H-pyridin-1-yl)ethanone is CCCCCCC1C=CC=CN1C(C)=O.
What is the InChIKey of 1-(2-hexyl-2H-pyridin-1-yl)ethanone?
The InChIKey is YVYSUSYRDKUEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-4-5-6-9-13-10-7-8-11-14(13)12(2)15/h7-8,10-11,13H,3-6,9H2,1-2H3.
What are the key properties of 1-(2-hexyl-2H-pyridin-1-yl)ethanone?
1-(2-hexyl-2H-pyridin-1-yl)ethanone has a molecular weight of 207.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyl-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 134159655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).