4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C37H48O6 — CID 67930145

About 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67930145) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
• PubChem CID: 67930145
• Molecular Formula: C37H48O6
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.35
• IUPAC Name: 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
• SMILES: CCCCCCCCC(=O)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1
• InChI: InChI=1S/C37H48O6/c1-4-6-8-10-11-13-19-34(38)43-31-22-20-29(21-23-31)30-24-26-37(27-25-30,36(40)41)33-18-15-14-17-32(33)35(39)42-28(3)16-12-9-7-5-2/h14-15,17-18,20-28,30H,4-13,16,19H2,1-3H3,(H,40,41)
• InChIKey: RKILEVVBNJCMEM-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	9.09
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?

The IUPAC name of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 67930145) is 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

What is the SMILES notation for 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?

The canonical SMILES for 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCC(=O)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1.

What is the InChIKey of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?

The InChIKey is RKILEVVBNJCMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6/c1-4-6-8-10-11-13-19-34(38)43-31-22-20-29(21-23-31)30-24-26-37(27-25-30,36(40)41)33-18-15-14-17-32(33)35(39)42-28(3)16-12-9-7-5-2/h14-15,17-18,20-28,30H,4-13,16,19H2,1-3H3,(H,40,41).

What are the key properties of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?

4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 588.79 g/mol, XLogP of 9.09, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67930145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).