[2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate

C41H74O5 — CID 176810804

About [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate

[2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate (PubChem CID 176810804) has the molecular formula C41H74O5 and a molecular weight of 647.04 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate
• PubChem CID: 176810804
• Molecular Formula: C41H74O5
• Molecular Weight: 647.04 g/mol
• Exact Mass: 646.55
• IUPAC Name: [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)C=C(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C41H74O5/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-30-33-40(43)45-36-39(35-42)37-46-41(44)34-38(31-28-25-14-11-8-5-2)32-29-26-15-12-9-6-3/h16-17,19-20,34,39,42H,4-15,18,21-33,35-37H2,1-3H3/b17-16-,20-19-
• InChIKey: NLAPWTMAGDQTGS-LTXDKZCQSA-N
• XLogP: 11.92
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.04
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate?

The IUPAC name of [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate (CID 176810804) is [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate.

What is the SMILES notation for [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate?

The canonical SMILES for [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)C=C(CCCCCCCC)CCCCCCCC.

What is the InChIKey of [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate?

The InChIKey is NLAPWTMAGDQTGS-LTXDKZCQSA-N. The full InChI is InChI=1S/C41H74O5/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-30-33-40(43)45-36-39(35-42)37-46-41(44)34-38(31-28-25-14-11-8-5-2)32-29-26-15-12-9-6-3/h16-17,19-20,34,39,42H,4-15,18,21-33,35-37H2,1-3H3/b17-16-,20-19-.

What are the key properties of [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate?

[2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate has a molecular weight of 647.04 g/mol, XLogP of 11.92, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate is sourced from PubChem (CID 176810804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).