1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone

C13H19NO2 — CID 143921214

IUPAC1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone
SMILESC=C/C=C(\C=C)C1(O)CCN(C(C)=O)CC1
InChIInChI=1S/C13H19NO2/c1-4-6-12(5-2)13(16)7-9-14(10-8-13)11(3)15/h4-6,16H,1-2,7-10H2,3H3/b12-6+
InChIKeyXMMYWTNQILCFPU-WUXMJOGZSA-N
MW221.30 g/mol
LogP1.66
Rot. Bonds3

About 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone

1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 143921214) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID143921214
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone
SMILESC=C/C=C(\C=C)C1(O)CCN(C(C)=O)CC1
InChIInChI=1S/C13H19NO2/c1-4-6-12(5-2)13(16)7-9-14(10-8-13)11(3)15/h4-6,16H,1-2,7-10H2,3H3/b12-6+
InChIKeyXMMYWTNQILCFPU-WUXMJOGZSA-N
XLogP1.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone (CID 143921214) is 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone is C=C/C=C(\C=C)C1(O)CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is XMMYWTNQILCFPU-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-6-12(5-2)13(16)7-9-14(10-8-13)11(3)15/h4-6,16H,1-2,7-10H2,3H3/b12-6+.
What are the key properties of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 221.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 143921214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).