3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid

C₂₅H₃₂O₄ — CID 177152584

About 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid

3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid (PubChem CID 177152584) has the molecular formula C₂₅H₃₂O₄ and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid.

Molecular Properties

• Compound Name: 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid
• PubChem CID: 177152584
• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.23
• IUPAC Name: 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid
• SMILES: CCCc1c(C)c(C)cc(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(C)c1CC
• InChI: InChI=1S/C25H32O4/c1-9-11-20-15(5)13(3)12-14(4)21(20)25(28)29-23-17(7)16(6)22(24(26)27)18(8)19(23)10-2/h12H,9-11H2,1-8H3,(H,26,27)
• InChIKey: RDZUUXFELFZFHF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?

The IUPAC name of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid (CID 177152584) is 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid.

What is the SMILES notation for 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?

The canonical SMILES for 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid is CCCc1c(C)c(C)cc(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(C)c1CC.

What is the InChIKey of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?

The InChIKey is RDZUUXFELFZFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-9-11-20-15(5)13(3)12-14(4)21(20)25(28)29-23-17(7)16(6)22(24(26)27)18(8)19(23)10-2/h12H,9-11H2,1-8H3,(H,26,27).

What are the key properties of 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid?

3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid has a molecular weight of 396.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2,5,6-trimethyl-4-(3,4,6-trimethyl-2-propylbenzoyl)oxybenzoic acid is sourced from PubChem (CID 177152584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177152584 — identifiers, structure, computed properties (public domain)

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