[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

C38H49F3O6 — CID 139525274

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 139525274) has the molecular formula C38H49F3O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 139525274
• Molecular Formula: C38H49F3O6
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.35
• IUPAC Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc2cc(C3CCC(C4CCC(CCCCC(F)(F)F)CC4)CC3)ccc2c1
• InChI: InChI=1S/C38H49F3O6/c1-25(21-42)36(44)46-23-35(24-47-37(45)26(2)22-43)34-17-16-32-19-31(14-15-33(32)20-34)30-12-10-29(11-13-30)28-8-6-27(7-9-28)5-3-4-18-38(39,40)41/h14-17,19-20,27-30,35,42-43H,1-13,18,21-24H2
• InChIKey: LZZSZJZKFVZZLA-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 139525274) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc2cc(C3CCC(C4CCC(CCCCC(F)(F)F)CC4)CC3)ccc2c1.

What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is LZZSZJZKFVZZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F3O6/c1-25(21-42)36(44)46-23-35(24-47-37(45)26(2)22-43)34-17-16-32-19-31(14-15-33(32)20-34)30-12-10-29(11-13-30)28-8-6-27(7-9-28)5-3-4-18-38(39,40)41/h14-17,19-20,27-30,35,42-43H,1-13,18,21-24H2.

What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 658.80 g/mol, XLogP of 8.31, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 139525274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).