4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid

C₃₀H₃₈O₉ — CID 142792751

About 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid

4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 142792751) has the molecular formula C₃₀H₃₈O₉ and a molecular weight of 542.63 g/mol. Its IUPAC name is 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
• PubChem CID: 142792751
• Molecular Formula: C₃₀H₃₈O₉
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
• SMILES: CCCCCOc1cc(C)c2c(c1C=O)Oc1c(C)c(C(=O)O)c(OCCCCC)c(COCC)c1OC2=O
• InChI: InChI=1S/C30H38O9/c1-6-9-11-13-36-22-15-18(4)23-27(20(22)16-31)38-25-19(5)24(29(32)33)26(37-14-12-10-7-2)21(17-35-8-3)28(25)39-30(23)34/h15-16H,6-14,17H2,1-5H3,(H,32,33)
• InChIKey: KFRFSUXXSJEVLQ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The IUPAC name of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 142792751) is 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid.

What is the SMILES notation for 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The canonical SMILES for 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid is CCCCCOc1cc(C)c2c(c1C=O)Oc1c(C)c(C(=O)O)c(OCCCCC)c(COCC)c1OC2=O.

What is the InChIKey of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The InChIKey is KFRFSUXXSJEVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O9/c1-6-9-11-13-36-22-15-18(4)23-27(20(22)16-31)38-25-19(5)24(29(32)33)26(37-14-12-10-7-2)21(17-35-8-3)28(25)39-30(23)34/h15-16H,6-14,17H2,1-5H3,(H,32,33).

What are the key properties of 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid?

4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 142792751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142792751 — identifiers, structure, computed properties (public domain)

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