6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C21H28O8 — CID 20841611

About 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid

6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 20841611) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 20841611
• Molecular Formula: C21H28O8
• Molecular Weight: 408.45 g/mol
• Exact Mass: 408.18
• IUPAC Name: 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC(C)(COC(=O)C1CC=CCC1C(=O)O)COC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C21H28O8/c1-21(2,11-28-19(26)15-9-5-3-7-13(15)17(22)23)12-29-20(27)16-10-6-4-8-14(16)18(24)25/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WYEWIMCFHPCSOP-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 20841611) is 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid is CC(C)(COC(=O)C1CC=CCC1C(=O)O)COC(=O)C1CC=CCC1C(=O)O.

What is the InChIKey of 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is WYEWIMCFHPCSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O8/c1-21(2,11-28-19(26)15-9-5-3-7-13(15)17(22)23)12-29-20(27)16-10-6-4-8-14(16)18(24)25/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)(H,24,25).

What are the key properties of 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?

6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 20841611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).