1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one

C15H27NO3 — CID 102300250

IUPAC1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one
SMILESC=CCCCC1CCCC(=O)N1C(OCC)OCC
InChIInChI=1S/C15H27NO3/c1-4-7-8-10-13-11-9-12-14(17)16(13)15(18-5-2)19-6-3/h4,13,15H,1,5-12H2,2-3H3
InChIKeyQRRQEXGEPOVXCC-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.08
Rot. Bonds9

About 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one

1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one (PubChem CID 102300250) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one.

Molecular Properties

Compound Name1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one
PubChem CID102300250
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one
SMILESC=CCCCC1CCCC(=O)N1C(OCC)OCC
InChIInChI=1S/C15H27NO3/c1-4-7-8-10-13-11-9-12-14(17)16(13)15(18-5-2)19-6-3/h4,13,15H,1,5-12H2,2-3H3
InChIKeyQRRQEXGEPOVXCC-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
6-But-3-enyl-1-(diethoxymethyl)piperidin-2-one
CID 102300249

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one?
The IUPAC name of 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one (CID 102300250) is 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one.
What is the SMILES notation for 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one?
The canonical SMILES for 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one is C=CCCCC1CCCC(=O)N1C(OCC)OCC.
What is the InChIKey of 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one?
The InChIKey is QRRQEXGEPOVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-7-8-10-13-11-9-12-14(17)16(13)15(18-5-2)19-6-3/h4,13,15H,1,5-12H2,2-3H3.
What are the key properties of 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one?
1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one has a molecular weight of 269.38 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-6-pent-4-enylpiperidin-2-one is sourced from PubChem (CID 102300250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).