6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C35H40O7 — CID 19070005

About 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 19070005) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 19070005
• Molecular Formula: C35H40O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.28
• IUPAC Name: 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• SMILES: CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1
• InChI: InChI=1S/C35H40O7/c1-2-3-4-5-6-7-8-9-22-40-30-17-12-25(13-18-30)34(38)41-31-19-14-26(15-20-31)35(39)42-32-21-16-27-23-29(33(36)37)11-10-28(27)24-32/h12-21,24,29H,2-11,22-23H2,1H3,(H,36,37)
• InChIKey: CEBUVYKRQIGKLE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 19070005) is 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)CCC(C(=O)O)C4)cc2)cc1.

What is the InChIKey of 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is CEBUVYKRQIGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O7/c1-2-3-4-5-6-7-8-9-22-40-30-17-12-25(13-18-30)34(38)41-31-19-14-26(15-20-31)35(39)42-32-21-16-27-23-29(33(36)37)11-10-28(27)24-32/h12-21,24,29H,2-11,22-23H2,1H3,(H,36,37).

What are the key properties of 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?

6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 572.70 g/mol, XLogP of 7.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 19070005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).