[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate

C42H70O6 — CID 138182614

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate (PubChem CID 138182614) has the molecular formula C42H70O6 and a molecular weight of 671.02 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate
• PubChem CID: 138182614
• Molecular Formula: C42H70O6
• Molecular Weight: 671.02 g/mol
• Exact Mass: 670.52
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C42H70O6/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/h9,12-13,16,18-19,21-22,28,31,39H,4-8,10-11,14-15,17,20,23-27,29-30,32-38H2,1-3H3/b12-9-,16-13-,21-19-,22-18-,31-28-
• InChIKey: IZCUIJJNEJYJAS-JBHKCOJJSA-N
• XLogP: 11.80
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.02
LogP ≤ 5	11.80
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate (CID 138182614) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate?

The InChIKey is IZCUIJJNEJYJAS-JBHKCOJJSA-N. The full InChI is InChI=1S/C42H70O6/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/h9,12-13,16,18-19,21-22,28,31,39H,4-8,10-11,14-15,17,20,23-27,29-30,32-38H2,1-3H3/b12-9-,16-13-,21-19-,22-18-,31-28-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate has a molecular weight of 671.02 g/mol, XLogP of 11.80, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-tridecanoyloxypropyl] (7Z,9Z)-tetradeca-7,9-dienoate is sourced from PubChem (CID 138182614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).