(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid

C53H96O4 — CID 138149436

About (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid

(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid (PubChem CID 138149436) has the molecular formula C53H96O4 and a molecular weight of 797.35 g/mol. Its IUPAC name is (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid.

Molecular Properties

• Compound Name: (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
• PubChem CID: 138149436
• Molecular Formula: C53H96O4
• Molecular Weight: 797.35 g/mol
• Exact Mass: 796.73
• IUPAC Name: (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H96O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-46-50-53(56)57-51(48-44-40-38-41-45-49-52(54)55)47-43-39-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,28,32,34,51H,3-5,7,9-11,13,15-17,19-27,29-31,33,35-50H2,1-2H3,(H,54,55)/b8-6-,14-12-,28-18-,34-32-
• InChIKey: FAHMUWAXIZRPFP-KGSHGNMXSA-N
• XLogP: 17.85
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.35
LogP ≤ 5	17.85
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 (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid?

The IUPAC name of (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid (CID 138149436) is (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid.

What is the SMILES notation for (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid?

The canonical SMILES for (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid?

The InChIKey is FAHMUWAXIZRPFP-KGSHGNMXSA-N. The full InChI is InChI=1S/C53H96O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-46-50-53(56)57-51(48-44-40-38-41-45-49-52(54)55)47-43-39-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,28,32,34,51H,3-5,7,9-11,13,15-17,19-27,29-31,33,35-50H2,1-2H3,(H,54,55)/b8-6-,14-12-,28-18-,34-32-.

What are the key properties of (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid?

(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid has a molecular weight of 797.35 g/mol, XLogP of 17.85, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid is sourced from PubChem (CID 138149436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).