[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate

C40H50O4 — CID 157493250

About [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate

[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate (PubChem CID 157493250) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

• Compound Name: [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
• PubChem CID: 157493250
• Molecular Formula: C40H50O4
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.37
• IUPAC Name: [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
• SMILES: CCCCCC1CCC(c2ccc(C(=O)O[C@H](COC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C40H50O4/c1-3-4-6-9-30-14-18-32(19-15-30)34-22-26-37(27-23-34)40(42)44-38(35-10-7-5-8-11-35)28-43-39(41)36-24-20-33(21-25-36)31-16-12-29(2)13-17-31/h5,7-8,10-11,20-27,29-32,38H,3-4,6,9,12-19,28H2,1-2H3/t29?,30?,31?,32?,38-/m1/s1
• InChIKey: KDVSZVQULCWSJR-AACDYJBOSA-N
• XLogP: 10.59
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate?

The IUPAC name of [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate (CID 157493250) is [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate.

What is the SMILES notation for [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate?

The canonical SMILES for [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)O[C@H](COC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1.

What is the InChIKey of [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate?

The InChIKey is KDVSZVQULCWSJR-AACDYJBOSA-N. The full InChI is InChI=1S/C40H50O4/c1-3-4-6-9-30-14-18-32(19-15-30)34-22-26-37(27-23-34)40(42)44-38(35-10-7-5-8-11-35)28-43-39(41)36-24-20-33(21-25-36)31-16-12-29(2)13-17-31/h5,7-8,10-11,20-27,29-32,38H,3-4,6,9,12-19,28H2,1-2H3/t29?,30?,31?,32?,38-/m1/s1.

What are the key properties of [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate?

[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate has a molecular weight of 594.84 g/mol, XLogP of 10.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 157493250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).