1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate

C30H50O5 — CID 20736154

About 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20736154) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate
• PubChem CID: 20736154
• Molecular Formula: C30H50O5
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.37
• IUPAC Name: 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate
• SMILES: CCC(C)(CC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OCOCC1C2CCC(C2)C1C
• InChI: InChI=1S/C30H50O5/c1-9-29(7,26(32)34-18-33-16-23-19(2)20-10-11-21(23)14-20)17-27(3,4)25(31)35-24-15-22-12-13-30(24,8)28(22,5)6/h19-24H,9-18H2,1-8H3
• InChIKey: DUUZFYOOUKKAPX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate?

The IUPAC name of 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 20736154) is 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate?

The canonical SMILES for 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OCOCC1C2CCC(C2)C1C.

What is the InChIKey of 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate?

The InChIKey is DUUZFYOOUKKAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-9-29(7,26(32)34-18-33-16-23-19(2)20-10-11-21(23)14-20)17-27(3,4)25(31)35-24-15-22-12-13-30(24,8)28(22,5)6/h19-24H,9-18H2,1-8H3.

What are the key properties of 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate?

1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 490.73 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20736154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).