[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate

C22H32O7 — CID 4003507

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 4003507) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
• PubChem CID: 4003507
• Molecular Formula: C22H32O7
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.21
• IUPAC Name: [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
• SMILES: COc1ccc(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c(OC)c1OC
• InChI: InChI=1S/C22H32O7/c1-13(2)15-8-7-14(3)11-18(15)29-19(23)12-28-22(24)16-9-10-17(25-4)21(27-6)20(16)26-5/h9-10,13-15,18H,7-8,11-12H2,1-6H3
• InChIKey: PZGWDVDSSLEQQO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate?

The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 4003507) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate.

What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate?

The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c(OC)c1OC.

What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate?

The InChIKey is PZGWDVDSSLEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-13(2)15-8-7-14(3)11-18(15)29-19(23)12-28-22(24)16-9-10-17(25-4)21(27-6)20(16)26-5/h9-10,13-15,18H,7-8,11-12H2,1-6H3.

What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate?

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 408.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 4003507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).