3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one

C14H23NO — CID 79067810

IUPAC3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one
SMILESCC#CCC(=O)C(CC)(CC)N1CCCC1
InChIInChI=1S/C14H23NO/c1-4-7-10-13(16)14(5-2,6-3)15-11-8-9-12-15/h5-6,8-12H2,1-3H3
InChIKeyJJUYQAACSDLDLU-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.62
Rot. Bonds5

About 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one

3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one (PubChem CID 79067810) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one.

Molecular Properties

Compound Name3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one
PubChem CID79067810
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one
SMILESCC#CCC(=O)C(CC)(CC)N1CCCC1
InChIInChI=1S/C14H23NO/c1-4-7-10-13(16)14(5-2,6-3)15-11-8-9-12-15/h5-6,8-12H2,1-3H3
InChIKeyJJUYQAACSDLDLU-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one?
The IUPAC name of 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one (CID 79067810) is 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one.
What is the SMILES notation for 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one?
The canonical SMILES for 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one is CC#CCC(=O)C(CC)(CC)N1CCCC1.
What is the InChIKey of 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one?
The InChIKey is JJUYQAACSDLDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-7-10-13(16)14(5-2,6-3)15-11-8-9-12-15/h5-6,8-12H2,1-3H3.
What are the key properties of 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one?
3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one has a molecular weight of 221.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-pyrrolidin-1-yloct-6-yn-4-one is sourced from PubChem (CID 79067810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).