9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid

C39H70O4 — CID 138139564

About 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid

9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid (PubChem CID 138139564) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid.

Molecular Properties

• Compound Name: 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
• PubChem CID: 138139564
• Molecular Formula: C39H70O4
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.53
• IUPAC Name: 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-32-36-39(42)43-37(34-30-26-24-27-31-35-38(40)41)33-29-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,37H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3,(H,40,41)/b7-5-,13-11-,19-17-
• InChIKey: CVUHMNKQASGMJE-JTBMWNAQSA-N
• XLogP: 12.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid?

The IUPAC name of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid (CID 138139564) is 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid.

What is the SMILES notation for 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid?

The canonical SMILES for 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid?

The InChIKey is CVUHMNKQASGMJE-JTBMWNAQSA-N. The full InChI is InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-32-36-39(42)43-37(34-30-26-24-27-31-35-38(40)41)33-29-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,37H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3,(H,40,41)/b7-5-,13-11-,19-17-.

What are the key properties of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid?

9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid has a molecular weight of 602.99 g/mol, XLogP of 12.61, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid is sourced from PubChem (CID 138139564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).