[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate

C30H44O3 — CID 89426205

About [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate

[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate (PubChem CID 89426205) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

• Compound Name: [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
• PubChem CID: 89426205
• Molecular Formula: C30H44O3
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.33
• IUPAC Name: [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
• SMILES: CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(CC)CC)c(C)c2)cc1C
• InChI: InChI=1S/C30H44O3/c1-11-29(9,12-2)27(31)32-25-17-15-23(19-21(25)5)28(7,8)24-16-18-26(22(6)20-24)33-30(10,13-3)14-4/h15-20H,11-14H2,1-10H3
• InChIKey: DTKPDQCPNUUNCM-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate?

The IUPAC name of [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate (CID 89426205) is [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate.

What is the SMILES notation for [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate?

The canonical SMILES for [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(CC)CC)c(C)c2)cc1C.

What is the InChIKey of [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate?

The InChIKey is DTKPDQCPNUUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-11-29(9,12-2)27(31)32-25-17-15-23(19-21(25)5)28(7,8)24-16-18-26(22(6)20-24)33-30(10,13-3)14-4/h15-20H,11-14H2,1-10H3.

What are the key properties of [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate?

[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate has a molecular weight of 452.68 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 89426205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).