6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one

C14H25NO3 — CID 102300249

IUPAC6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one
SMILESC=CCCC1CCCC(=O)N1C(OCC)OCC
InChIInChI=1S/C14H25NO3/c1-4-7-9-12-10-8-11-13(16)15(12)14(17-5-2)18-6-3/h4,12,14H,1,5-11H2,2-3H3
InChIKeyNXDOOXNMXYQWLK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.69
Rot. Bonds8

About 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one

6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one (PubChem CID 102300249) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one.

Molecular Properties

Compound Name6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one
PubChem CID102300249
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one
SMILESC=CCCC1CCCC(=O)N1C(OCC)OCC
InChIInChI=1S/C14H25NO3/c1-4-7-9-12-10-8-11-13(16)15(12)14(17-5-2)18-6-3/h4,12,14H,1,5-11H2,2-3H3
InChIKeyNXDOOXNMXYQWLK-UHFFFAOYSA-N
XLogP2.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-But-3-enyl-1-(diethoxymethyl)pyrrolidin-2-one
CID 102300247
1-(Diethoxymethyl)-5-pent-4-enylpyrrolidin-2-one
CID 102300248
1-(Diethoxymethyl)-6-pent-4-enylpiperidin-2-one
CID 102300250

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one?
The IUPAC name of 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one (CID 102300249) is 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one.
What is the SMILES notation for 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one?
The canonical SMILES for 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one is C=CCCC1CCCC(=O)N1C(OCC)OCC.
What is the InChIKey of 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one?
The InChIKey is NXDOOXNMXYQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-7-9-12-10-8-11-13(16)15(12)14(17-5-2)18-6-3/h4,12,14H,1,5-11H2,2-3H3.
What are the key properties of 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one?
6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one has a molecular weight of 255.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-1-(diethoxymethyl)piperidin-2-one is sourced from PubChem (CID 102300249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).