2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid

C32H54O10 — CID 20679947

About 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid

2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid (PubChem CID 20679947) has the molecular formula C32H54O10 and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
• PubChem CID: 20679947
• Molecular Formula: C32H54O10
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.37
• IUPAC Name: 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid
• SMILES: CCC(C)(CC(C)(CC(CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC)C(=O)OC1CCCCO1)C(=O)O
• InChI: InChI=1S/C32H54O10/c1-9-31(6,28(36)37)19-32(7,29(38)41-25-12-10-11-15-40-25)18-22(27(35)39-8)17-21(3)26(34)42-30(4,5)23-14-13-20(2)16-24(23)33/h20-25,33H,9-19H2,1-8H3,(H,36,37)
• InChIKey: HJVNVQIURIKZPS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?

The IUPAC name of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid (CID 20679947) is 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid.

What is the SMILES notation for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?

The canonical SMILES for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid is CCC(C)(CC(C)(CC(CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)OC)C(=O)OC1CCCCO1)C(=O)O.

What is the InChIKey of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?

The InChIKey is HJVNVQIURIKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O10/c1-9-31(6,28(36)37)19-32(7,29(38)41-25-12-10-11-15-40-25)18-22(27(35)39-8)17-21(3)26(34)42-30(4,5)23-14-13-20(2)16-24(23)33/h20-25,33H,9-19H2,1-8H3,(H,36,37).

What are the key properties of 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid?

2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid has a molecular weight of 598.77 g/mol, XLogP of 5.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-9-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-6-methoxycarbonyl-2,4,8-trimethyl-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid is sourced from PubChem (CID 20679947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).