4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid

C26H30O10 — CID 131973742

About 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid

4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 131973742) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid
• PubChem CID: 131973742
• Molecular Formula: C26H30O10
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.18
• IUPAC Name: 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid
• SMILES: C=CC(=O)OCOC(=O)c1ccc(C(=O)OC2CCC(OC(=O)C3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C26H30O10/c1-2-22(27)33-15-34-24(30)17-7-9-19(10-8-17)26(32)36-21-13-11-20(12-14-21)35-25(31)18-5-3-16(4-6-18)23(28)29/h2,7-10,16,18,20-21H,1,3-6,11-15H2,(H,28,29)
• InChIKey: WQDGDBPXCRSOQS-UHFFFAOYSA-N
• XLogP: 3.43
• 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	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid (CID 131973742) is 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid is C=CC(=O)OCOC(=O)c1ccc(C(=O)OC2CCC(OC(=O)C3CCC(C(=O)O)CC3)CC2)cc1.

What is the InChIKey of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid?

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

What are the key properties of 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid?

4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 131973742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).