4-(3,3-dimethylbutyl)oxane

C11H22O — CID 21041534

IUPAC4-(3,3-dimethylbutyl)oxane
SMILESCC(C)(C)CCC1CCOCC1
InChIInChI=1S/C11H22O/c1-11(2,3)7-4-10-5-8-12-9-6-10/h10H,4-9H2,1-3H3
InChIKeyKLZRQSZMSJLKDM-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.24
Rot. Bonds2

About 4-(3,3-dimethylbutyl)oxane

4-(3,3-dimethylbutyl)oxane (PubChem CID 21041534) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)oxane.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)oxane
PubChem CID21041534
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name4-(3,3-dimethylbutyl)oxane
SMILESCC(C)(C)CCC1CCOCC1
InChIInChI=1S/C11H22O/c1-11(2,3)7-4-10-5-8-12-9-6-10/h10H,4-9H2,1-3H3
InChIKeyKLZRQSZMSJLKDM-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)oxane?
The IUPAC name of 4-(3,3-dimethylbutyl)oxane (CID 21041534) is 4-(3,3-dimethylbutyl)oxane.
What is the SMILES notation for 4-(3,3-dimethylbutyl)oxane?
The canonical SMILES for 4-(3,3-dimethylbutyl)oxane is CC(C)(C)CCC1CCOCC1.
What is the InChIKey of 4-(3,3-dimethylbutyl)oxane?
The InChIKey is KLZRQSZMSJLKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-11(2,3)7-4-10-5-8-12-9-6-10/h10H,4-9H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)oxane?
4-(3,3-dimethylbutyl)oxane has a molecular weight of 170.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)oxane is sourced from PubChem (CID 21041534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).