(9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid

C47H76O7 — CID 154406337

About (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid

(9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid (PubChem CID 154406337) has the molecular formula C47H76O7 and a molecular weight of 753.12 g/mol. Its IUPAC name is (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid
• PubChem CID: 154406337
• Molecular Formula: C47H76O7
• Molecular Weight: 753.12 g/mol
• Exact Mass: 752.56
• IUPAC Name: (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid
• SMILES: O=C(O)CCCCCCC/C=C\C/C=C\CCCCCCCOc1cc(CO)cc(OCCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1
• InChI: InChI=1S/C47H76O7/c48-42-43-39-44(53-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-46(49)50)41-45(40-43)54-38-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36-47(51)52/h3-10,39-41,48H,1-2,11-38,42H2,(H,49,50)(H,51,52)/b7-3-,8-4-,9-5-,10-6-
• InChIKey: ONADOCQPWKAMBO-MERKUPPJSA-N
• XLogP: 13.25
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.12
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid (CID 154406337) is (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid is O=C(O)CCCCCCC/C=C\C/C=C\CCCCCCCOc1cc(CO)cc(OCCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1.

What is the InChIKey of (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid?

The InChIKey is ONADOCQPWKAMBO-MERKUPPJSA-N. The full InChI is InChI=1S/C47H76O7/c48-42-43-39-44(53-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-46(49)50)41-45(40-43)54-38-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36-47(51)52/h3-10,39-41,48H,1-2,11-38,42H2,(H,49,50)(H,51,52)/b7-3-,8-4-,9-5-,10-6-.

What are the key properties of (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid?

(9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid has a molecular weight of 753.12 g/mol, XLogP of 13.25, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid is sourced from PubChem (CID 154406337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).