2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane

C20H42O — CID 57197870

IUPAC2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane
SMILESCCC(C)(C)CCCC(C)OC(C)CCCC(C)(C)CC
InChIInChI=1S/C20H42O/c1-9-19(5,6)15-11-13-17(3)21-18(4)14-12-16-20(7,8)10-2/h17-18H,9-16H2,1-8H3
InChIKeyHTGDDEMKJCQVHO-UHFFFAOYSA-N
MW298.56 g/mol
LogP6.99
Rot. Bonds12

About 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane

2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane (PubChem CID 57197870) has the molecular formula C20H42O and a molecular weight of 298.56 g/mol. Its IUPAC name is 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane.

Molecular Properties

Compound Name2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane
PubChem CID57197870
Molecular FormulaC20H42O
Molecular Weight298.56 g/mol
Exact Mass298.32
IUPAC Name2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane
SMILESCCC(C)(C)CCCC(C)OC(C)CCCC(C)(C)CC
InChIInChI=1S/C20H42O/c1-9-19(5,6)15-11-13-17(3)21-18(4)14-12-16-20(7,8)10-2/h17-18H,9-16H2,1-8H3
InChIKeyHTGDDEMKJCQVHO-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane?
The IUPAC name of 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane (CID 57197870) is 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane.
What is the SMILES notation for 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane?
The canonical SMILES for 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane is CCC(C)(C)CCCC(C)OC(C)CCCC(C)(C)CC.
What is the InChIKey of 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane?
The InChIKey is HTGDDEMKJCQVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O/c1-9-19(5,6)15-11-13-17(3)21-18(4)14-12-16-20(7,8)10-2/h17-18H,9-16H2,1-8H3.
What are the key properties of 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane?
2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane has a molecular weight of 298.56 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane is sourced from PubChem (CID 57197870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).