1-(3-butoxy-2-hydroxypropyl)pyridin-2-one

C12H19NO3 — CID 14613467

IUPAC1-(3-butoxy-2-hydroxypropyl)pyridin-2-one
SMILESCCCCOCC(O)Cn1ccccc1=O
InChIInChI=1S/C12H19NO3/c1-2-3-8-16-10-11(14)9-13-7-5-4-6-12(13)15/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyUEPSBAQYKRLWNI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.03
Rot. Bonds7

About 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one

1-(3-butoxy-2-hydroxypropyl)pyridin-2-one (PubChem CID 14613467) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)pyridin-2-one
PubChem CID14613467
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(3-butoxy-2-hydroxypropyl)pyridin-2-one
SMILESCCCCOCC(O)Cn1ccccc1=O
InChIInChI=1S/C12H19NO3/c1-2-3-8-16-10-11(14)9-13-7-5-4-6-12(13)15/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyUEPSBAQYKRLWNI-UHFFFAOYSA-N
XLogP1.03
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one (CID 14613467) is 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one is CCCCOCC(O)Cn1ccccc1=O.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one?
The InChIKey is UEPSBAQYKRLWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-8-16-10-11(14)9-13-7-5-4-6-12(13)15/h4-7,11,14H,2-3,8-10H2,1H3.
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one?
1-(3-butoxy-2-hydroxypropyl)pyridin-2-one has a molecular weight of 225.29 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)pyridin-2-one is sourced from PubChem (CID 14613467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).