(9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid

C40H70O4 — CID 138238510

About (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid

(9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid (PubChem CID 138238510) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid
• PubChem CID: 138238510
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\C/C=C\CCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C40H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-33-37-40(43)44-38(35-31-28-29-32-36-39(41)42)34-30-26-24-22-12-10-8-6-4-2/h13-14,16-17,22,24,30,34,38H,3-12,15,18-21,23,25-29,31-33,35-37H2,1-2H3,(H,41,42)/b14-13-,17-16-,24-22-,34-30-
• InChIKey: PQXILBMPSBQJPI-CRXRCNKNSA-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 (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid (CID 138238510) is (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\C/C=C\CCCCCC)CCCCCCC(=O)O.

What is the InChIKey of (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid?

The InChIKey is PQXILBMPSBQJPI-CRXRCNKNSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-33-37-40(43)44-38(35-31-28-29-32-36-39(41)42)34-30-26-24-22-12-10-8-6-4-2/h13-14,16-17,22,24,30,34,38H,3-12,15,18-21,23,25-29,31-33,35-37H2,1-2H3,(H,41,42)/b14-13-,17-16-,24-22-,34-30-.

What are the key properties of (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid?

(9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic 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 (9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid is sourced from PubChem (CID 138238510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).