[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

C36H51F3O5 — CID 139525415

About [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 139525415) has the molecular formula C36H51F3O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 139525415
• Molecular Formula: C36H51F3O5
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.37
• IUPAC Name: [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(CCOC(=O)C(=C)CO)CC1CCC(C2CCC(c3ccc(CCCC(F)(F)F)cc3)CC2)CC1
• InChI: InChI=1S/C36H51F3O5/c1-25(2)34(41)43-21-18-29(19-22-44-35(42)26(3)24-40)23-28-8-12-31(13-9-28)33-16-14-32(15-17-33)30-10-6-27(7-11-30)5-4-20-36(37,38)39/h6-7,10-11,28-29,31-33,40H,1,3-5,8-9,12-24H2,2H3
• InChIKey: UCGKUJRFNUZMIQ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (CID 139525415) is [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCC(CCOC(=O)C(=C)CO)CC1CCC(C2CCC(c3ccc(CCCC(F)(F)F)cc3)CC2)CC1.

What is the InChIKey of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is UCGKUJRFNUZMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F3O5/c1-25(2)34(41)43-21-18-29(19-22-44-35(42)26(3)24-40)23-28-8-12-31(13-9-28)33-16-14-32(15-17-33)30-10-6-27(7-11-30)5-4-20-36(37,38)39/h6-7,10-11,28-29,31-33,40H,1,3-5,8-9,12-24H2,2H3.

What are the key properties of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 620.79 g/mol, XLogP of 8.65, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 139525415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).