(5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C29H44O5 — CID 500225

About (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 500225) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 500225
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC1CCC(C(C)C)C(OC(=O)C=C2C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1
• InChI: InChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3
• InChIKey: LFRMIUNYOKFGNU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 500225) is (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)C=C2C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is LFRMIUNYOKFGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

(5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 500225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).