4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid

C33H40O6 — CID 44561978

About 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 44561978) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 44561978
• Molecular Formula: C33H40O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.28
• IUPAC Name: 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
• SMILES: CCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H40O6/c1-3-4-27-16-31(39-21-38-12-11-37-2)29(33-18-23-13-24(19-33)15-25(14-23)20-33)17-28(27)30(34)10-7-22-5-8-26(9-6-22)32(35)36/h5-10,16-17,23-25H,3-4,11-15,18-21H2,1-2H3,(H,35,36)/b10-7+
• InChIKey: DVBMKBJJLNHAKK-JXMROGBWSA-N
• XLogP: 6.70
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid (CID 44561978) is 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid is CCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is DVBMKBJJLNHAKK-JXMROGBWSA-N. The full InChI is InChI=1S/C33H40O6/c1-3-4-27-16-31(39-21-38-12-11-37-2)29(33-18-23-13-24(19-33)15-25(14-23)20-33)17-28(27)30(34)10-7-22-5-8-26(9-6-22)32(35)36/h5-10,16-17,23-25H,3-4,11-15,18-21H2,1-2H3,(H,35,36)/b10-7+.

What are the key properties of 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid?

4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 532.68 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 44561978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).