[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate

C34H52O6 — CID 138529750

About [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate

[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate (PubChem CID 138529750) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate.

Molecular Properties

• Compound Name: [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
• PubChem CID: 138529750
• Molecular Formula: C34H52O6
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.38
• IUPAC Name: [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
• SMILES: C=C(C)C(=O)OCC(C)(CCc1ccc(C2CCC(CCCCC)CC2)cc1)COC(=O)C(=C)CC(CO)CO
• InChI: InChI=1S/C34H52O6/c1-6-7-8-9-27-10-14-30(15-11-27)31-16-12-28(13-17-31)18-19-34(5,23-39-32(37)25(2)3)24-40-33(38)26(4)20-29(21-35)22-36/h12-13,16-17,27,29-30,35-36H,2,4,6-11,14-15,18-24H2,1,3,5H3
• InChIKey: DXCRBGOMZFDPPE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	6.69
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 [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?

The IUPAC name of [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate (CID 138529750) is [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate.

What is the SMILES notation for [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?

The canonical SMILES for [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate is C=C(C)C(=O)OCC(C)(CCc1ccc(C2CCC(CCCCC)CC2)cc1)COC(=O)C(=C)CC(CO)CO.

What is the InChIKey of [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?

The InChIKey is DXCRBGOMZFDPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O6/c1-6-7-8-9-27-10-14-30(15-11-27)31-16-12-28(13-17-31)18-19-34(5,23-39-32(37)25(2)3)24-40-33(38)26(4)20-29(21-35)22-36/h12-13,16-17,27,29-30,35-36H,2,4,6-11,14-15,18-24H2,1,3,5H3.

What are the key properties of [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?

[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate has a molecular weight of 556.78 g/mol, XLogP of 6.69, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate is sourced from PubChem (CID 138529750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).