1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one

C25H47NO2 — CID 54431727

IUPAC1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCC(=CC(=O)N1CCCC(O)C1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H47NO2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)18-25(28)26-17-9-16-24(27)19-26/h18,20-22,24,27H,6-17,19H2,1-5H3
InChIKeyWHYCSCRWKIYGLZ-UHFFFAOYSA-N
MW393.66 g/mol
LogP6.36
Rot. Bonds13

About 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one

1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one (PubChem CID 54431727) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
PubChem CID54431727
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCC(=CC(=O)N1CCCC(O)C1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H47NO2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)18-25(28)26-17-9-16-24(27)19-26/h18,20-22,24,27H,6-17,19H2,1-5H3
InChIKeyWHYCSCRWKIYGLZ-UHFFFAOYSA-N
XLogP6.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one (CID 54431727) is 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one is CC(=CC(=O)N1CCCC(O)C1)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The InChIKey is WHYCSCRWKIYGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)18-25(28)26-17-9-16-24(27)19-26/h18,20-22,24,27H,6-17,19H2,1-5H3.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one has a molecular weight of 393.66 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one is sourced from PubChem (CID 54431727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).