3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate

C36H46O4 — CID 89190520

About 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate

3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate (PubChem CID 89190520) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate
• PubChem CID: 89190520
• Molecular Formula: C36H46O4
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.34
• IUPAC Name: 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate
• SMILES: CCC(C)OC(=O)c1cccc(C(=O)Oc2cc(C)c(C(C)c3cc(C)c(C(C)(CC)CC)cc3C)cc2C)c1
• InChI: InChI=1S/C36H46O4/c1-11-26(8)39-34(37)28-15-14-16-29(21-28)35(38)40-33-20-23(5)31(18-25(33)7)27(9)30-17-24(6)32(19-22(30)4)36(10,12-2)13-3/h14-21,26-27H,11-13H2,1-10H3
• InChIKey: ZOCXEBILDKBMSK-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	9.32
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 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate?

The IUPAC name of 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate (CID 89190520) is 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate.

What is the SMILES notation for 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate?

The canonical SMILES for 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate is CCC(C)OC(=O)c1cccc(C(=O)Oc2cc(C)c(C(C)c3cc(C)c(C(C)(CC)CC)cc3C)cc2C)c1.

What is the InChIKey of 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate?

The InChIKey is ZOCXEBILDKBMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-11-26(8)39-34(37)28-15-14-16-29(21-28)35(38)40-33-20-23(5)31(18-25(33)7)27(9)30-17-24(6)32(19-22(30)4)36(10,12-2)13-3/h14-21,26-27H,11-13H2,1-10H3.

What are the key properties of 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate?

3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 542.76 g/mol, XLogP of 9.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 89190520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).