13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid

C34H58O4 — CID 134720787

About 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid

13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid (PubChem CID 134720787) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
• PubChem CID: 134720787
• Molecular Formula: C34H58O4
• Molecular Weight: 530.83 g/mol
• Exact Mass: 530.43
• IUPAC Name: 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C34H58O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24-27-31-34(37)38-32(28-4-2)29-25-22-19-16-15-17-20-23-26-30-33(35)36/h5-6,8-9,11-12,14,18,32H,3-4,7,10,13,15-17,19-31H2,1-2H3,(H,35,36)/b6-5-,9-8-,12-11-,18-14-
• InChIKey: BFQSOKUVDZVGPW-YFGKNRBOSA-N
• XLogP: 10.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.83
LogP ≤ 5	10.44
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 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid?

The IUPAC name of 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid (CID 134720787) is 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid?

The canonical SMILES for 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCC)CCCCCCCCCCCC(=O)O.

What is the InChIKey of 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid?

The InChIKey is BFQSOKUVDZVGPW-YFGKNRBOSA-N. The full InChI is InChI=1S/C34H58O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24-27-31-34(37)38-32(28-4-2)29-25-22-19-16-15-17-20-23-26-30-33(35)36/h5-6,8-9,11-12,14,18,32H,3-4,7,10,13,15-17,19-31H2,1-2H3,(H,35,36)/b6-5-,9-8-,12-11-,18-14-.

What are the key properties of 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid?

13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid has a molecular weight of 530.83 g/mol, XLogP of 10.44, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134720787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).