(E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid

C33H44O9 — CID 170976391

About (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid

(E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid (PubChem CID 170976391) has the molecular formula C33H44O9 and a molecular weight of 584.71 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid
• PubChem CID: 170976391
• Molecular Formula: C33H44O9
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.30
• IUPAC Name: (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid
• SMILES: Cc1cc(C)c(/C(C(=O)O)=C(\OCc2ccccc2)C2CCC(OCCOCCOCCOCC(=O)O)CC2)c(C)c1
• InChI: InChI=1S/C33H44O9/c1-23-19-24(2)30(25(3)20-23)31(33(36)37)32(42-21-26-7-5-4-6-8-26)27-9-11-28(12-10-27)41-18-17-39-14-13-38-15-16-40-22-29(34)35/h4-8,19-20,27-28H,9-18,21-22H2,1-3H3,(H,34,35)(H,36,37)/b32-31+
• InChIKey: PYOZAKPUXXYWGI-QNEJGDQOSA-N
• XLogP: 5.33
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid (CID 170976391) is (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid is Cc1cc(C)c(/C(C(=O)O)=C(\OCc2ccccc2)C2CCC(OCCOCCOCCOCC(=O)O)CC2)c(C)c1.

What is the InChIKey of (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

The InChIKey is PYOZAKPUXXYWGI-QNEJGDQOSA-N. The full InChI is InChI=1S/C33H44O9/c1-23-19-24(2)30(25(3)20-23)31(33(36)37)32(42-21-26-7-5-4-6-8-26)27-9-11-28(12-10-27)41-18-17-39-14-13-38-15-16-40-22-29(34)35/h4-8,19-20,27-28H,9-18,21-22H2,1-3H3,(H,34,35)(H,36,37)/b32-31+.

What are the key properties of (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

(E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid has a molecular weight of 584.71 g/mol, XLogP of 5.33, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 170976391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).