[3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate

C42H76O6 — CID 138289607

About [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate

[3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate (PubChem CID 138289607) has the molecular formula C42H76O6 and a molecular weight of 677.06 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate
• PubChem CID: 138289607
• Molecular Formula: C42H76O6
• Molecular Weight: 677.06 g/mol
• Exact Mass: 676.56
• IUPAC Name: [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C42H76O6/c1-4-7-10-13-16-19-21-24-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-25-22-18-15-12-9-6-3)48-42(45)36-33-30-27-23-20-17-14-11-8-5-2/h13-14,16-17,39H,4-12,15,18-38H2,1-3H3/b16-13-,17-14-
• InChIKey: WMXJVFBDNCORFT-YKVSKMSXSA-N
• XLogP: 12.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.06
LogP ≤ 5	12.47
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 [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate?

The IUPAC name of [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate (CID 138289607) is [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate?

The InChIKey is WMXJVFBDNCORFT-YKVSKMSXSA-N. The full InChI is InChI=1S/C42H76O6/c1-4-7-10-13-16-19-21-24-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-25-22-18-15-12-9-6-3)48-42(45)36-33-30-27-23-20-17-14-11-8-5-2/h13-14,16-17,39H,4-12,15,18-38H2,1-3H3/b16-13-,17-14-.

What are the key properties of [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate?

[3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate has a molecular weight of 677.06 g/mol, XLogP of 12.47, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138289607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).