[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate

C39H60O6 — CID 139525220

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 139525220) has the molecular formula C39H60O6 and a molecular weight of 624.90 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 139525220
• Molecular Formula: C39H60O6
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.44
• IUPAC Name: [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(C)(C)CO)C1CCC(c2ccc(C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C39H60O6/c1-5-6-28-7-9-29(10-8-28)30-11-13-31(14-12-30)32-15-17-33(18-16-32)34-19-21-35(22-20-34)36(24-44-37(42)27(2)23-40)25-45-38(43)39(3,4)26-41/h15-18,28-31,34-36,40-41H,2,5-14,19-26H2,1,3-4H3
• InChIKey: LCISNAMTGDVHDI-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate?

The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate (CID 139525220) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate.

What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate?

The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate is C=C(CO)C(=O)OCC(COC(=O)C(C)(C)CO)C1CCC(c2ccc(C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.

What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate?

The InChIKey is LCISNAMTGDVHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O6/c1-5-6-28-7-9-29(10-8-28)30-11-13-31(14-12-30)32-15-17-33(18-16-32)34-19-21-35(22-20-34)36(24-44-37(42)27(2)23-40)25-45-38(43)39(3,4)26-41/h15-18,28-31,34-36,40-41H,2,5-14,19-26H2,1,3-4H3.

What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate?

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 624.90 g/mol, XLogP of 8.11, 14 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-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 139525220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).