3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate

C37H62O4 — CID 155253579

About 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate

3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 155253579) has the molecular formula C37H62O4 and a molecular weight of 570.90 g/mol. Its IUPAC name is 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 155253579
• Molecular Formula: C37H62O4
• Molecular Weight: 570.90 g/mol
• Exact Mass: 570.46
• IUPAC Name: 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C37H62O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-33-37(39)41-35-31-34-40-36(38)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21H,3-5,7,9-10,15-16,20,22-35H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,21-19-
• InChIKey: KPCKFKDWQNBRRG-UGJTYSLYSA-N
• XLogP: 11.09
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 155253579) is 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is KPCKFKDWQNBRRG-UGJTYSLYSA-N. The full InChI is InChI=1S/C37H62O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-33-37(39)41-35-31-34-40-36(38)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21H,3-5,7,9-10,15-16,20,22-35H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,21-19-.

What are the key properties of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 570.90 g/mol, XLogP of 11.09, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 155253579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).