[3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate

C33H54O4 — CID 138525297

About [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate

[3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 138525297) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

• Compound Name: [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate
• PubChem CID: 138525297
• Molecular Formula: C33H54O4
• Molecular Weight: 514.79 g/mol
• Exact Mass: 514.40
• IUPAC Name: [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate
• SMILES: CC(CCC(=O)OC1CC2CC(C)CC(OC(=O)C34CCCC(CC(C)C3)C4)(C2)C1)CC1CCCCC1
• InChI: InChI=1S/C33H54O4/c1-23(14-26-8-5-4-6-9-26)11-12-30(34)36-29-17-28-16-25(3)19-33(21-28,22-29)37-31(35)32-13-7-10-27(20-32)15-24(2)18-32/h23-29H,4-22H2,1-3H3
• InChIKey: MTYYFMHOUZWTBB-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.79
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate?

The IUPAC name of [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate (CID 138525297) is [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate.

What is the SMILES notation for [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate?

The canonical SMILES for [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate is CC(CCC(=O)OC1CC2CC(C)CC(OC(=O)C34CCCC(CC(C)C3)C4)(C2)C1)CC1CCCCC1.

What is the InChIKey of [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate?

The InChIKey is MTYYFMHOUZWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O4/c1-23(14-26-8-5-4-6-9-26)11-12-30(34)36-29-17-28-16-25(3)19-33(21-28,22-29)37-31(35)32-13-7-10-27(20-32)15-24(2)18-32/h23-29H,4-22H2,1-3H3.

What are the key properties of [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate?

[3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 514.79 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-cyclohexyl-4-methylpentanoyl)oxy-7-methyl-1-bicyclo[3.3.1]nonanyl] 3-methylbicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 138525297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).