[1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate

C43H76O6 — CID 138285317

About [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate

[1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate (PubChem CID 138285317) has the molecular formula C43H76O6 and a molecular weight of 689.08 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate
• PubChem CID: 138285317
• Molecular Formula: C43H76O6
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.56
• IUPAC Name: [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C43H76O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,19,21,40H,4-12,15,18,20,22-39H2,1-3H3/b16-13-,17-14-,21-19-
• InChIKey: VZFYOIWNNXYBIE-LZJKISSXSA-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	689.08
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

The IUPAC name of [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate (CID 138285317) is [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

The canonical SMILES for [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

The InChIKey is VZFYOIWNNXYBIE-LZJKISSXSA-N. The full InChI is InChI=1S/C43H76O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,19,21,40H,4-12,15,18,20,22-39H2,1-3H3/b16-13-,17-14-,21-19-.

What are the key properties of [1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

[1-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate has a molecular weight of 689.08 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-dodecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138285317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).