[(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate

C39H68O6 — CID 118012572

About [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate

[(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate (PubChem CID 118012572) has the molecular formula C39H68O6 and a molecular weight of 632.97 g/mol. Its IUPAC name is [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate
• PubChem CID: 118012572
• Molecular Formula: C39H68O6
• Molecular Weight: 632.97 g/mol
• Exact Mass: 632.50
• IUPAC Name: [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC1COC(=O)CCCCCCC/C=C\CCCCCCCC(=O)OC1
• InChI: InChI=1S/C39H68O6/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-27-30-33-39(42)45-36-34-43-37(40)31-28-25-22-19-16-13-11-12-14-17-20-23-26-29-32-38(41)44-35-36/h9-12,36H,2-8,13-35H2,1H3/b10-9+,12-11-
• InChIKey: XCXIWVTVDWIPHQ-PVHUKWJHSA-N
• XLogP: 11.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.97
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate?

The IUPAC name of [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate (CID 118012572) is [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate.

What is the SMILES notation for [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate?

The canonical SMILES for [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC1COC(=O)CCCCCCC/C=C\CCCCCCCC(=O)OC1.

What is the InChIKey of [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate?

The InChIKey is XCXIWVTVDWIPHQ-PVHUKWJHSA-N. The full InChI is InChI=1S/C39H68O6/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-27-30-33-39(42)45-36-34-43-37(40)31-28-25-22-19-16-13-11-12-14-17-20-23-26-29-32-38(41)44-35-36/h9-12,36H,2-8,13-35H2,1H3/b10-9+,12-11-.

What are the key properties of [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate?

[(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate has a molecular weight of 632.97 g/mol, XLogP of 11.05, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 118012572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).