4-tert-butyl-4-(2-methylpropyl)oxane

C13H26O — CID 23537837

IUPAC4-tert-butyl-4-(2-methylpropyl)oxane
SMILESCC(C)CC1(C(C)(C)C)CCOCC1
InChIInChI=1S/C13H26O/c1-11(2)10-13(12(3,4)5)6-8-14-9-7-13/h11H,6-10H2,1-5H3
InChIKeyFJGFTIGETVSSHL-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.88
Rot. Bonds2

About 4-tert-butyl-4-(2-methylpropyl)oxane

4-tert-butyl-4-(2-methylpropyl)oxane (PubChem CID 23537837) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 4-tert-butyl-4-(2-methylpropyl)oxane.

Molecular Properties

Compound Name4-tert-butyl-4-(2-methylpropyl)oxane
PubChem CID23537837
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name4-tert-butyl-4-(2-methylpropyl)oxane
SMILESCC(C)CC1(C(C)(C)C)CCOCC1
InChIInChI=1S/C13H26O/c1-11(2)10-13(12(3,4)5)6-8-14-9-7-13/h11H,6-10H2,1-5H3
InChIKeyFJGFTIGETVSSHL-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-(2-methylpropyl)oxane?
The IUPAC name of 4-tert-butyl-4-(2-methylpropyl)oxane (CID 23537837) is 4-tert-butyl-4-(2-methylpropyl)oxane.
What is the SMILES notation for 4-tert-butyl-4-(2-methylpropyl)oxane?
The canonical SMILES for 4-tert-butyl-4-(2-methylpropyl)oxane is CC(C)CC1(C(C)(C)C)CCOCC1.
What is the InChIKey of 4-tert-butyl-4-(2-methylpropyl)oxane?
The InChIKey is FJGFTIGETVSSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-11(2)10-13(12(3,4)5)6-8-14-9-7-13/h11H,6-10H2,1-5H3.
What are the key properties of 4-tert-butyl-4-(2-methylpropyl)oxane?
4-tert-butyl-4-(2-methylpropyl)oxane has a molecular weight of 198.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-(2-methylpropyl)oxane is sourced from PubChem (CID 23537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).