(2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one

C28H39NO3 — CID 167560480

About (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one

(2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one (PubChem CID 167560480) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one.

Molecular Properties

• Compound Name: (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one
• PubChem CID: 167560480
• Molecular Formula: C28H39NO3
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.29
• IUPAC Name: (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one
• SMILES: C=C/C=C(\C=C)CNCCC(CC)CC(=O)CO/C(C=C)=C/C=C/C(=O)C(/C=C\C)=C/C
• InChI: InChI=1S/C28H39NO3/c1-7-14-24(10-4)21-29-19-18-23(9-3)20-26(30)22-32-27(12-6)16-13-17-28(31)25(11-5)15-8-2/h7-8,10-17,23,29H,1,4,6,9,18-22H2,2-3,5H3/b15-8-,17-13+,24-14+,25-11+,27-16+
• InChIKey: DPADTEGGZJEQJJ-UKPVENNZSA-N
• XLogP: 5.98
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one?

The IUPAC name of (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one (CID 167560480) is (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one.

What is the SMILES notation for (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one?

The canonical SMILES for (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one is C=C/C=C(\C=C)CNCCC(CC)CC(=O)CO/C(C=C)=C/C=C/C(=O)C(/C=C\C)=C/C.

What is the InChIKey of (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one?

The InChIKey is DPADTEGGZJEQJJ-UKPVENNZSA-N. The full InChI is InChI=1S/C28H39NO3/c1-7-14-24(10-4)21-29-19-18-23(9-3)20-26(30)22-32-27(12-6)16-13-17-28(31)25(11-5)15-8-2/h7-8,10-17,23,29H,1,4,6,9,18-22H2,2-3,5H3/b15-8-,17-13+,24-14+,25-11+,27-16+.

What are the key properties of (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one?

(2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one has a molecular weight of 437.62 g/mol, XLogP of 5.98, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one is sourced from PubChem (CID 167560480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).