2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate

C47H76O7 — CID 139438405

About 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate

2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate (PubChem CID 139438405) has the molecular formula C47H76O7 and a molecular weight of 753.12 g/mol. Its IUPAC name is 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate.

Molecular Properties

• Compound Name: 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate
• PubChem CID: 139438405
• Molecular Formula: C47H76O7
• Molecular Weight: 753.12 g/mol
• Exact Mass: 752.56
• IUPAC Name: 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOc1cc(CO)cc(OCCOC(=O)CCCCCCC/C=C\CC/C=C\CCCCC)c1
• InChI: InChI=1S/C47H76O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-47(50)54-38-36-52-45-40-43(42-48)39-44(41-45)51-35-37-53-46(49)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10-13,16,18-20,39-41,48H,3-9,14-15,17,21-38,42H2,1-2H3/b12-10-,13-11-,18-16-,20-19-
• InChIKey: CLNDZPYJGWSBHP-GAALXIHLSA-N
• XLogP: 12.65
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.12
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate?

The IUPAC name of 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate (CID 139438405) is 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate.

What is the SMILES notation for 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate?

The canonical SMILES for 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOc1cc(CO)cc(OCCOC(=O)CCCCCCC/C=C\CC/C=C\CCCCC)c1.

What is the InChIKey of 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate?

The InChIKey is CLNDZPYJGWSBHP-GAALXIHLSA-N. The full InChI is InChI=1S/C47H76O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-47(50)54-38-36-52-45-40-43(42-48)39-44(41-45)51-35-37-53-46(49)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10-13,16,18-20,39-41,48H,3-9,14-15,17,21-38,42H2,1-2H3/b12-10-,13-11-,18-16-,20-19-.

What are the key properties of 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate?

2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate has a molecular weight of 753.12 g/mol, XLogP of 12.65, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate is sourced from PubChem (CID 139438405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).