3-tert-butyl-4-(2,2-dimethylpropyl)oxane

C14H28O — CID 23537838

IUPAC3-tert-butyl-4-(2,2-dimethylpropyl)oxane
SMILESCC(C)(C)CC1CCOCC1C(C)(C)C
InChIInChI=1S/C14H28O/c1-13(2,3)9-11-7-8-15-10-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyNOWOXPINKUKUFF-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.12
Rot. Bonds1

About 3-tert-butyl-4-(2,2-dimethylpropyl)oxane

3-tert-butyl-4-(2,2-dimethylpropyl)oxane (PubChem CID 23537838) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,2-dimethylpropyl)oxane.

Molecular Properties

Compound Name3-tert-butyl-4-(2,2-dimethylpropyl)oxane
PubChem CID23537838
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name3-tert-butyl-4-(2,2-dimethylpropyl)oxane
SMILESCC(C)(C)CC1CCOCC1C(C)(C)C
InChIInChI=1S/C14H28O/c1-13(2,3)9-11-7-8-15-10-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyNOWOXPINKUKUFF-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,2-dimethylpropyl)oxane?
The IUPAC name of 3-tert-butyl-4-(2,2-dimethylpropyl)oxane (CID 23537838) is 3-tert-butyl-4-(2,2-dimethylpropyl)oxane.
What is the SMILES notation for 3-tert-butyl-4-(2,2-dimethylpropyl)oxane?
The canonical SMILES for 3-tert-butyl-4-(2,2-dimethylpropyl)oxane is CC(C)(C)CC1CCOCC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(2,2-dimethylpropyl)oxane?
The InChIKey is NOWOXPINKUKUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-13(2,3)9-11-7-8-15-10-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 3-tert-butyl-4-(2,2-dimethylpropyl)oxane?
3-tert-butyl-4-(2,2-dimethylpropyl)oxane has a molecular weight of 212.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,2-dimethylpropyl)oxane is sourced from PubChem (CID 23537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).