1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate

C42H64O4 — CID 89147101

About 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate

1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate (PubChem CID 89147101) has the molecular formula C42H64O4 and a molecular weight of 632.97 g/mol. Its IUPAC name is 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate
• PubChem CID: 89147101
• Molecular Formula: C42H64O4
• Molecular Weight: 632.97 g/mol
• Exact Mass: 632.48
• IUPAC Name: 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate
• SMILES: CCC(C)(CC)OC(=O)C(CC)(CC)CC(C)(C)C(=O)Oc1ccc(C2(c3ccc(C(C)(C)CC)c(C)c3)CCCCC2)cc1C
• InChI: InChI=1S/C42H64O4/c1-13-38(8,9)34-23-21-32(27-30(34)6)42(25-19-18-20-26-42)33-22-24-35(31(7)28-33)45-36(43)39(10,11)29-41(16-4,17-5)37(44)46-40(12,14-2)15-3/h21-24,27-28H,13-20,25-26,29H2,1-12H3
• InChIKey: GXOQTCRCUNKBOQ-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.97
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate?

The IUPAC name of 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate (CID 89147101) is 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate.

What is the SMILES notation for 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate?

The canonical SMILES for 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate is CCC(C)(CC)OC(=O)C(CC)(CC)CC(C)(C)C(=O)Oc1ccc(C2(c3ccc(C(C)(C)CC)c(C)c3)CCCCC2)cc1C.

What is the InChIKey of 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate?

The InChIKey is GXOQTCRCUNKBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O4/c1-13-38(8,9)34-23-21-32(27-30(34)6)42(25-19-18-20-26-42)33-22-24-35(31(7)28-33)45-36(43)39(10,11)29-41(16-4,17-5)37(44)46-40(12,14-2)15-3/h21-24,27-28H,13-20,25-26,29H2,1-12H3.

What are the key properties of 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate?

1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate has a molecular weight of 632.97 g/mol, XLogP of 11.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 89147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).