1-piperidin-4-yloxyhept-5-yn-3-one

C12H19NO2 — CID 116572198

IUPAC1-piperidin-4-yloxyhept-5-yn-3-one
SMILESCC#CCC(=O)CCOC1CCNCC1
InChIInChI=1S/C12H19NO2/c1-2-3-4-11(14)7-10-15-12-5-8-13-9-6-12/h12-13H,4-10H2,1H3
InChIKeyNYIBUGHMPFDIHV-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.13
Rot. Bonds5

About 1-piperidin-4-yloxyhept-5-yn-3-one

1-piperidin-4-yloxyhept-5-yn-3-one (PubChem CID 116572198) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-piperidin-4-yloxyhept-5-yn-3-one.

Molecular Properties

Compound Name1-piperidin-4-yloxyhept-5-yn-3-one
PubChem CID116572198
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-piperidin-4-yloxyhept-5-yn-3-one
SMILESCC#CCC(=O)CCOC1CCNCC1
InChIInChI=1S/C12H19NO2/c1-2-3-4-11(14)7-10-15-12-5-8-13-9-6-12/h12-13H,4-10H2,1H3
InChIKeyNYIBUGHMPFDIHV-UHFFFAOYSA-N
XLogP1.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yloxyhept-5-yn-3-one?
The IUPAC name of 1-piperidin-4-yloxyhept-5-yn-3-one (CID 116572198) is 1-piperidin-4-yloxyhept-5-yn-3-one.
What is the SMILES notation for 1-piperidin-4-yloxyhept-5-yn-3-one?
The canonical SMILES for 1-piperidin-4-yloxyhept-5-yn-3-one is CC#CCC(=O)CCOC1CCNCC1.
What is the InChIKey of 1-piperidin-4-yloxyhept-5-yn-3-one?
The InChIKey is NYIBUGHMPFDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-11(14)7-10-15-12-5-8-13-9-6-12/h12-13H,4-10H2,1H3.
What are the key properties of 1-piperidin-4-yloxyhept-5-yn-3-one?
1-piperidin-4-yloxyhept-5-yn-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yloxyhept-5-yn-3-one is sourced from PubChem (CID 116572198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).