[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C36H48O5 — CID 148705700

About [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 148705700) has the molecular formula C36H48O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• PubChem CID: 148705700
• Molecular Formula: C36H48O5
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.35
• IUPAC Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)C(C)(C)O)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
• InChI: InChI=1S/C36H48O5/c1-7-8-9-10-27-11-13-28(14-12-27)29-15-17-30(18-16-29)31-19-21-32(22-20-31)33(23-40-34(37)25(2)3)24-41-35(38)26(4)36(5,6)39/h15-22,27-28,33,39H,2,4,7-14,23-24H2,1,3,5-6H3
• InChIKey: NWFNOFULPICLNM-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	8.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 148705700) is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C(C)(C)O)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1.

What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The InChIKey is NWFNOFULPICLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O5/c1-7-8-9-10-27-11-13-28(14-12-27)29-15-17-30(18-16-29)31-19-21-32(22-20-31)33(23-40-34(37)25(2)3)24-41-35(38)26(4)36(5,6)39/h15-22,27-28,33,39H,2,4,7-14,23-24H2,1,3,5-6H3.

What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 560.78 g/mol, XLogP of 8.28, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 148705700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).