(7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid

C34H56O4 — CID 138186009

About (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid

(7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid (PubChem CID 138186009) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid.

Molecular Properties

• Compound Name: (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid
• PubChem CID: 138186009
• Molecular Formula: C34H56O4
• Molecular Weight: 528.82 g/mol
• Exact Mass: 528.42
• IUPAC Name: (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(CCCCC(=O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C34H56O4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-28-32(29-26-27-30-33(35)36)38-34(37)31-25-23-21-18-12-10-8-6-4-2/h5,7,11,13,15-16,19-20,24,28,32H,3-4,6,8-10,12,14,17-18,21-23,25-27,29-31H2,1-2H3,(H,35,36)/b7-5-,13-11-,16-15-,20-19-,28-24-
• InChIKey: JKBCFGAWUFRIPT-RLPXEMRRSA-N
• XLogP: 10.22
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	10.22
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 (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid (CID 138186009) is (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid.

What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(CCCCC(=O)O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

The InChIKey is JKBCFGAWUFRIPT-RLPXEMRRSA-N. The full InChI is InChI=1S/C34H56O4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-28-32(29-26-27-30-33(35)36)38-34(37)31-25-23-21-18-12-10-8-6-4-2/h5,7,11,13,15-16,19-20,24,28,32H,3-4,6,8-10,12,14,17-18,21-23,25-27,29-31H2,1-2H3,(H,35,36)/b7-5-,13-11-,16-15-,20-19-,28-24-.

What are the key properties of (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid?

(7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid has a molecular weight of 528.82 g/mol, XLogP of 10.22, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,10Z,13Z,16Z,19Z)-6-dodecanoyloxydocosa-7,10,13,16,19-pentaenoic acid is sourced from PubChem (CID 138186009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).