methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate

C33H50O6 — CID 159752025

About methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate

methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate (PubChem CID 159752025) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate.

Molecular Properties

• Compound Name: methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
• PubChem CID: 159752025
• Molecular Formula: C33H50O6
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.36
• IUPAC Name: methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
• SMILES: C.C/C=C\C/C=C\CC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\CC
• InChI: InChI=1S/C32H46O6.CH4/c1-4-7-10-13-15-16-17-20-22-25-31(34)37-28-29(27-36-30(33)24-21-18-12-9-6-3)38-32(35)26-23-19-14-11-8-5-2;/h6-11,15-16,18-23,29H,4-5,12-14,17,24-28H2,1-3H3;1H4/b9-6-,10-7-,11-8-,16-15-,21-18-,22-20-,23-19-
• InChIKey: NDTPTDCHEDUVPX-WUVAVQSDSA-N
• XLogP: 8.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	8.08
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?

The IUPAC name of methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate (CID 159752025) is methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate.

What is the SMILES notation for methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?

The canonical SMILES for methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate is C.C/C=C\C/C=C\CC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\CC.

What is the InChIKey of methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?

The InChIKey is NDTPTDCHEDUVPX-WUVAVQSDSA-N. The full InChI is InChI=1S/C32H46O6.CH4/c1-4-7-10-13-15-16-17-20-22-25-31(34)37-28-29(27-36-30(33)24-21-18-12-9-6-3)38-32(35)26-23-19-14-11-8-5-2;/h6-11,15-16,18-23,29H,4-5,12-14,17,24-28H2,1-3H3;1H4/b9-6-,10-7-,11-8-,16-15-,21-18-,22-20-,23-19-;.

What are the key properties of methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate?

methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate has a molecular weight of 542.76 g/mol, XLogP of 8.08, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate is sourced from PubChem (CID 159752025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).