[1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

C43H76O6 — CID 146265575

About [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

[1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 146265575) has the molecular formula C43H76O6 and a molecular weight of 689.07 g/mol. Its IUPAC name is [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 146265575
• Molecular Formula: C43H76O6
• Molecular Weight: 689.07 g/mol
• Exact Mass: 688.56
• IUPAC Name: [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H76O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45)48-39-40(38-47-41(44)35-6-3)49-43(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13,15,19-22,40H,4-12,14,16-18,23-39H2,1-3H3/b15-13-,21-19-,22-20-
• InChIKey: JMXZINXPNXDQJP-YVFFZHSKSA-N
• XLogP: 12.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.07
LogP ≤ 5	12.64
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 [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 146265575) is [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is JMXZINXPNXDQJP-YVFFZHSKSA-N. The full InChI is InChI=1S/C43H76O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45)48-39-40(38-47-41(44)35-6-3)49-43(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13,15,19-22,40H,4-12,14,16-18,23-39H2,1-3H3/b15-13-,21-19-,22-20-.

What are the key properties of [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 689.07 g/mol, XLogP of 12.64, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-butanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 146265575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).