2,2-bis(2-methylpropyl)oxane

C13H26O — CID 57237158

IUPAC2,2-bis(2-methylpropyl)oxane
SMILESCC(C)CC1(CC(C)C)CCCCO1
InChIInChI=1S/C13H26O/c1-11(2)9-13(10-12(3)4)7-5-6-8-14-13/h11-12H,5-10H2,1-4H3
InChIKeyAXJNLKCLCWOGMA-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.02
Rot. Bonds4

About 2,2-bis(2-methylpropyl)oxane

2,2-bis(2-methylpropyl)oxane (PubChem CID 57237158) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,2-bis(2-methylpropyl)oxane.

Molecular Properties

Compound Name2,2-bis(2-methylpropyl)oxane
PubChem CID57237158
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,2-bis(2-methylpropyl)oxane
SMILESCC(C)CC1(CC(C)C)CCCCO1
InChIInChI=1S/C13H26O/c1-11(2)9-13(10-12(3)4)7-5-6-8-14-13/h11-12H,5-10H2,1-4H3
InChIKeyAXJNLKCLCWOGMA-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylpropyl)oxane?
The IUPAC name of 2,2-bis(2-methylpropyl)oxane (CID 57237158) is 2,2-bis(2-methylpropyl)oxane.
What is the SMILES notation for 2,2-bis(2-methylpropyl)oxane?
The canonical SMILES for 2,2-bis(2-methylpropyl)oxane is CC(C)CC1(CC(C)C)CCCCO1.
What is the InChIKey of 2,2-bis(2-methylpropyl)oxane?
The InChIKey is AXJNLKCLCWOGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-11(2)9-13(10-12(3)4)7-5-6-8-14-13/h11-12H,5-10H2,1-4H3.
What are the key properties of 2,2-bis(2-methylpropyl)oxane?
2,2-bis(2-methylpropyl)oxane has a molecular weight of 198.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylpropyl)oxane is sourced from PubChem (CID 57237158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).