(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one

C23H29NO3 — CID 71529323

About (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one

(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one (PubChem CID 71529323) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one.

Molecular Properties

• Compound Name: (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one
• PubChem CID: 71529323
• Molecular Formula: C23H29NO3
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.21
• IUPAC Name: (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one
• SMILES: O=C(/C=C/C=C/CCC/C=C/Cc1ccc2c(c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4-6,8-9,13-15,18H,1-3,7,10-12,16-17,19H2/b6-4+,8-5+,13-9+
• InChIKey: HSTYIVTVPCSISY-XCKMKCEUSA-N
• XLogP: 4.81
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one?

The IUPAC name of (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one (CID 71529323) is (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one.

What is the SMILES notation for (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one?

The canonical SMILES for (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one is O=C(/C=C/C=C/CCC/C=C/Cc1ccc2c(c1)OCO2)N1CCCCC1.

What is the InChIKey of (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one?

The InChIKey is HSTYIVTVPCSISY-XCKMKCEUSA-N. The full InChI is InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4-6,8-9,13-15,18H,1-3,7,10-12,16-17,19H2/b6-4+,8-5+,13-9+.

What are the key properties of (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one?

(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one has a molecular weight of 367.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one is sourced from PubChem (CID 71529323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).