7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one

C20H33NO2 — CID 54350865

IUPAC7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(=CCCC(C)=CC(=O)N1CCCCC1)CO
InChIInChI=1S/C20H33NO2/c1-17(2)9-7-11-19(16-22)12-8-10-18(3)15-20(23)21-13-5-4-6-14-21/h9,12,15,22H,4-8,10-11,13-14,16H2,1-3H3
InChIKeyUFQJKMQIBUWAJF-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.39
Rot. Bonds8

About 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one

7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one (PubChem CID 54350865) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one
PubChem CID54350865
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(=CCCC(C)=CC(=O)N1CCCCC1)CO
InChIInChI=1S/C20H33NO2/c1-17(2)9-7-11-19(16-22)12-8-10-18(3)15-20(23)21-13-5-4-6-14-21/h9,12,15,22H,4-8,10-11,13-14,16H2,1-3H3
InChIKeyUFQJKMQIBUWAJF-UHFFFAOYSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one?
The IUPAC name of 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one (CID 54350865) is 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one.
What is the SMILES notation for 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one?
The canonical SMILES for 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one is CC(C)=CCCC(=CCCC(C)=CC(=O)N1CCCCC1)CO.
What is the InChIKey of 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one?
The InChIKey is UFQJKMQIBUWAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-17(2)9-7-11-19(16-22)12-8-10-18(3)15-20(23)21-13-5-4-6-14-21/h9,12,15,22H,4-8,10-11,13-14,16H2,1-3H3.
What are the key properties of 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one?
7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one has a molecular weight of 319.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3,11-dimethyl-1-piperidin-1-yldodeca-2,6,10-trien-1-one is sourced from PubChem (CID 54350865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).