14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid

C40H70O4 — CID 134723364

About 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid

14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid (PubChem CID 134723364) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
• PubChem CID: 134723364
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C40H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-37-40(43)44-38(4-2)35-32-29-26-23-21-22-24-27-30-33-36-39(41)42/h8-9,11-12,14-15,17-18,38H,3-7,10,13,16,19-37H2,1-2H3,(H,41,42)/b9-8-,12-11-,15-14-,18-17-
• InChIKey: CCTSWMFUGYEEOJ-GKFVBPDJSA-N
• XLogP: 12.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	12.78
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 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid?

The IUPAC name of 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid (CID 134723364) is 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid?

The canonical SMILES for 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O.

What is the InChIKey of 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid?

The InChIKey is CCTSWMFUGYEEOJ-GKFVBPDJSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-37-40(43)44-38(4-2)35-32-29-26-23-21-22-24-27-30-33-36-39(41)42/h8-9,11-12,14-15,17-18,38H,3-7,10,13,16,19-37H2,1-2H3,(H,41,42)/b9-8-,12-11-,15-14-,18-17-.

What are the key properties of 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid?

14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid has a molecular weight of 615.00 g/mol, XLogP of 12.78, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134723364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).