(7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione

C26H38O5 — CID 138970034

About (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione

(7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione (PubChem CID 138970034) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione.

Molecular Properties

• Compound Name: (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione
• PubChem CID: 138970034
• Molecular Formula: C26H38O5
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.27
• IUPAC Name: (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione
• SMILES: CC(=O)CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=CC(=O)OC(C)(C)O1
• InChI: InChI=1S/C26H38O5/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-22(23(28)16-21(5)27)24-17-25(29)31-26(6,7)30-24/h10,12,14,17,22H,8-9,11,13,15-16H2,1-7H3/b19-12+,20-14+
• InChIKey: RBDYMPACRYLLJA-LCAIAVFMSA-N
• XLogP: 6.15
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione?

The IUPAC name of (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione (CID 138970034) is (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione.

What is the SMILES notation for (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione?

The canonical SMILES for (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione is CC(=O)CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=CC(=O)OC(C)(C)O1.

What is the InChIKey of (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione?

The InChIKey is RBDYMPACRYLLJA-LCAIAVFMSA-N. The full InChI is InChI=1S/C26H38O5/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-22(23(28)16-21(5)27)24-17-25(29)31-26(6,7)30-24/h10,12,14,17,22H,8-9,11,13,15-16H2,1-7H3/b19-12+,20-14+.

What are the key properties of (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione?

(7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione has a molecular weight of 430.59 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione is sourced from PubChem (CID 138970034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).