5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane

C16H34O2 — CID 130241052

IUPAC5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane
SMILESCCC(C)(C)CCCCOC(C)OC(C)(C)CC
InChIInChI=1S/C16H34O2/c1-8-15(4,5)12-10-11-13-17-14(3)18-16(6,7)9-2/h14H,8-13H2,1-7H3
InChIKeyWLNLUXYAZZQQLO-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.16
Rot. Bonds10

About 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane

5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane (PubChem CID 130241052) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane.

Molecular Properties

Compound Name5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane
PubChem CID130241052
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane
SMILESCCC(C)(C)CCCCOC(C)OC(C)(C)CC
InChIInChI=1S/C16H34O2/c1-8-15(4,5)12-10-11-13-17-14(3)18-16(6,7)9-2/h14H,8-13H2,1-7H3
InChIKeyWLNLUXYAZZQQLO-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20661116
3,3,19,19-tetramethylhenicosane
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1-(2-methylbutan-2-yloxy)ethanamine
CID 23371049
1,4-bis(1-methoxyethoxy)butane
CID 20578725
2-methyl-2-[3-(2-methylbutan-2-yloxy)butan-2-yloxy]butane
CID 155274945
2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane
CID 57197870
3,3-dimethylpentadecane
CID 86034940
3,3-dimethyldodecane
CID 15930786
3,3-dimethyloctane;ethane
CID 145013248
1-ethoxy-4,4-dimethylhexane
CID 89037329
1,1,1,2,2-pentafluoro-6-[1-(5,5,6,6,6-pentafluorohexoxy)ethoxy]hexane
CID 164552375
1-[1-(2,2-dimethylbutoxy)ethoxy]-2,2-dimethylbutane
CID 54255382

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane?
The IUPAC name of 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane (CID 130241052) is 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane.
What is the SMILES notation for 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane?
The canonical SMILES for 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane is CCC(C)(C)CCCCOC(C)OC(C)(C)CC.
What is the InChIKey of 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane?
The InChIKey is WLNLUXYAZZQQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-8-15(4,5)12-10-11-13-17-14(3)18-16(6,7)9-2/h14H,8-13H2,1-7H3.
What are the key properties of 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane?
5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane has a molecular weight of 258.45 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[1-(2-methylbutan-2-yloxy)ethoxy]heptane is sourced from PubChem (CID 130241052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).