2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane

C22H46O2 — CID 19931576

IUPAC2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane
SMILESCCC(OC(C)(C)CCC(C)(C)OC(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H46O2/c1-13-17(19(3,4)5)23-21(9,10)15-16-22(11,12)24-18(14-2)20(6,7)8/h17-18H,13-16H2,1-12H3
InChIKeySOMHRNLJUBCPEQ-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.01
Rot. Bonds9

About 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane

2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane (PubChem CID 19931576) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane
PubChem CID19931576
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane
SMILESCCC(OC(C)(C)CCC(C)(C)OC(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H46O2/c1-13-17(19(3,4)5)23-21(9,10)15-16-22(11,12)24-18(14-2)20(6,7)8/h17-18H,13-16H2,1-12H3
InChIKeySOMHRNLJUBCPEQ-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane?
The IUPAC name of 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane (CID 19931576) is 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane.
What is the SMILES notation for 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane?
The canonical SMILES for 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane is CCC(OC(C)(C)CCC(C)(C)OC(CC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane?
The InChIKey is SOMHRNLJUBCPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-13-17(19(3,4)5)23-21(9,10)15-16-22(11,12)24-18(14-2)20(6,7)8/h17-18H,13-16H2,1-12H3.
What are the key properties of 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane?
2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane has a molecular weight of 342.61 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2-dimethylpentan-3-yloxy)-2,5-dimethylhexane is sourced from PubChem (CID 19931576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).