4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid

C26H30O10 — CID 131973747

About 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid

4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 131973747) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 131973747
• Molecular Formula: C26H30O10
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.18
• IUPAC Name: 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
• SMILES: C=CC(=O)OCC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)OC3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C26H30O10/c1-2-22(27)33-15-23(28)34-19-11-13-21(14-12-19)36-26(32)18-5-3-17(4-6-18)25(31)35-20-9-7-16(8-10-20)24(29)30/h2,11-14,16-18,20H,1,3-10,15H2,(H,29,30)
• InChIKey: OUIZTVSXPCMXSJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid (CID 131973747) is 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid is C=CC(=O)OCC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)OC3CCC(C(=O)O)CC3)CC2)cc1.

What is the InChIKey of 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid?

The InChIKey is OUIZTVSXPCMXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O10/c1-2-22(27)33-15-23(28)34-19-11-13-21(14-12-19)36-26(32)18-5-3-17(4-6-18)25(31)35-20-9-7-16(8-10-20)24(29)30/h2,11-14,16-18,20H,1,3-10,15H2,(H,29,30).

What are the key properties of 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid?

4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 131973747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).