3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane

C₄₉H₁₁₀O₃ — CID 158957880

About 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane

3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane (PubChem CID 158957880) has the molecular formula C₄₉H₁₁₀O₃ and a molecular weight of 747.42 g/mol. Its IUPAC name is 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane.

Molecular Properties

• Compound Name: 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane
• PubChem CID: 158957880
• Molecular Formula: C₄₉H₁₁₀O₃
• Molecular Weight: 747.42 g/mol
• Exact Mass: 746.85
• IUPAC Name: 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane
• SMILES: C.C.C.CCC(CC)(CC)CC.CCC(CC)(CC)COC(CC)(CC)OCC(CC)(CC)CC.CCC(CC)(CC)COCC(CC)(CC)CC
• InChI: InChI=1S/C21H44O2.C16H34O.C9H20.3CH4/c1-9-19(10-2,11-3)17-22-21(15-7,16-8)23-18-20(12-4,13-5)14-6;1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-5-9(6-2,7-3)8-4;;;/h9-18H2,1-8H3;7-14H2,1-6H3;5-8H2,1-4H3;3*1H4
• InChIKey: JMFYASKSKYDTPI-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.42
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?

The IUPAC name of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane (CID 158957880) is 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane.

What is the SMILES notation for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?

The canonical SMILES for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane is C.C.C.CCC(CC)(CC)CC.CCC(CC)(CC)COC(CC)(CC)OCC(CC)(CC)CC.CCC(CC)(CC)COCC(CC)(CC)CC.

What is the InChIKey of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?

The InChIKey is JMFYASKSKYDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2.C16H34O.C9H20.3CH4/c1-9-19(10-2,11-3)17-22-21(15-7,16-8)23-18-20(12-4,13-5)14-6;1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-5-9(6-2,7-3)8-4;;;/h9-18H2,1-8H3;7-14H2,1-6H3;5-8H2,1-4H3;3*1H4.

What are the key properties of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane?

3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane has a molecular weight of 747.42 g/mol, XLogP of 17.93, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;3-[3-(2,2-diethylbutoxy)pentan-3-yloxymethyl]-3-ethylpentane;3,3-diethylpentane;methane is sourced from PubChem (CID 158957880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158957880 — identifiers, structure, computed properties (public domain)

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