[2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C33H54O5 — CID 172580360

About [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 172580360) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 172580360
• Molecular Formula: C33H54O5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.40
• IUPAC Name: [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CC12CC3CC(CC1C3)C2
• InChI: InChI=1S/C33H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(35)37-25-29(24-34)26-38-32(36)23-33-21-27-18-28(22-33)20-30(33)19-27/h6-7,9-10,27-30,34H,2-5,8,11-26H2,1H3/b7-6-,10-9-
• InChIKey: IVQKSSHEMQZRPC-HZJYTTRNSA-N
• XLogP: 7.71
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	7.71
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 172580360) is [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CC12CC3CC(CC1C3)C2.

What is the InChIKey of [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is IVQKSSHEMQZRPC-HZJYTTRNSA-N. The full InChI is InChI=1S/C33H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(35)37-25-29(24-34)26-38-32(36)23-33-21-27-18-28(22-33)20-30(33)19-27/h6-7,9-10,27-30,34H,2-5,8,11-26H2,1H3/b7-6-,10-9-.

What are the key properties of [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 530.79 g/mol, XLogP of 7.71, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 172580360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).