2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol

C₁₉H₃₈O₂ — CID 123857999

About 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol

2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol (PubChem CID 123857999) has the molecular formula C₁₉H₃₈O₂ and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol.

Molecular Properties

• Compound Name: 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
• PubChem CID: 123857999
• Molecular Formula: C₁₉H₃₈O₂
• Molecular Weight: 298.51 g/mol
• Exact Mass: 298.29
• IUPAC Name: 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
• SMILES: CCC1(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1
• InChI: InChI=1S/C19H38O2/c1-9-19(12-10-11-13-19)21-15(20)18(8,17(5,6)7)14-16(2,3)4/h15,20H,9-14H2,1-8H3
• InChIKey: ORSMCXLALOVIRR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	298.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?

The IUPAC name of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol (CID 123857999) is 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol.

What is the SMILES notation for 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?

The canonical SMILES for 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol is CCC1(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1.

What is the InChIKey of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?

The InChIKey is ORSMCXLALOVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-9-19(12-10-11-13-19)21-15(20)18(8,17(5,6)7)14-16(2,3)4/h15,20H,9-14H2,1-8H3.

What are the key properties of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?

2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol has a molecular weight of 298.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 123857999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123857999 — identifiers, structure, computed properties (public domain)

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