1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C39H46O7 — CID 67617165

About 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 67617165) has the molecular formula C39H46O7 and a molecular weight of 626.79 g/mol. Its IUPAC name is 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 67617165
• Molecular Formula: C39H46O7
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.32
• IUPAC Name: 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES: CCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)Oc4c(C(=O)O)ccc5c4CCCC5)ccc3C2)cc1
• InChI: InChI=1S/C39H46O7/c1-2-3-4-5-6-7-8-11-24-44-32-20-16-28(17-21-32)38(42)45-33-22-18-29-25-31(15-14-30(29)26-33)39(43)46-36-34-13-10-9-12-27(34)19-23-35(36)37(40)41/h14-17,19-21,23,25,33H,2-13,18,22,24,26H2,1H3,(H,40,41)
• InChIKey: KWCMMMXPMBYTSR-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	8.72
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 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 67617165) is 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CCCCCCCCCCOc1ccc(C(=O)OC2CCc3cc(C(=O)Oc4c(C(=O)O)ccc5c4CCCC5)ccc3C2)cc1.

What is the InChIKey of 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is KWCMMMXPMBYTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O7/c1-2-3-4-5-6-7-8-11-24-44-32-20-16-28(17-21-32)38(42)45-33-22-18-29-25-31(15-14-30(29)26-33)39(43)46-36-34-13-10-9-12-27(34)19-23-35(36)37(40)41/h14-17,19-21,23,25,33H,2-13,18,22,24,26H2,1H3,(H,40,41).

What are the key properties of 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 626.79 g/mol, XLogP of 8.72, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-decoxybenzoyl)oxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67617165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).