ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate

C30H40O8 — CID 19830310

About ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate

ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate (PubChem CID 19830310) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
• PubChem CID: 19830310
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
• SMILES: CCCc1c(OCCOc2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O
• InChI: InChI=1S/C30H40O8/c1-6-10-24-26(15-13-22(20(4)31)29(24)34)36-18-19-37-27-16-14-23(21(5)32)30(25(27)11-7-2)38-17-9-12-28(33)35-8-3/h13-16,34H,6-12,17-19H2,1-5H3
• InChIKey: IWKYFGHRDDKBSU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate?

The IUPAC name of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate (CID 19830310) is ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate.

What is the SMILES notation for ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate?

The canonical SMILES for ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate is CCCc1c(OCCOc2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O.

What is the InChIKey of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate?

The InChIKey is IWKYFGHRDDKBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-6-10-24-26(15-13-22(20(4)31)29(24)34)36-18-19-37-27-16-14-23(21(5)32)30(25(27)11-7-2)38-17-9-12-28(33)35-8-3/h13-16,34H,6-12,17-19H2,1-5H3.

What are the key properties of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate?

ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate has a molecular weight of 528.64 g/mol, XLogP of 5.88, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate is sourced from PubChem (CID 19830310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).