6-butan-2-yl-2-oxabicyclo[3.1.0]hexane

C9H16O — CID 166880351

IUPAC6-butan-2-yl-2-oxabicyclo[3.1.0]hexane
SMILESCCC(C)C1C2CCOC21
InChIInChI=1S/C9H16O/c1-3-6(2)8-7-4-5-10-9(7)8/h6-9H,3-5H2,1-2H3
InChIKeyBQTAKMJEPNMKLY-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.07
Rot. Bonds2

About 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane

6-butan-2-yl-2-oxabicyclo[3.1.0]hexane (PubChem CID 166880351) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-butan-2-yl-2-oxabicyclo[3.1.0]hexane
PubChem CID166880351
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name6-butan-2-yl-2-oxabicyclo[3.1.0]hexane
SMILESCCC(C)C1C2CCOC21
InChIInChI=1S/C9H16O/c1-3-6(2)8-7-4-5-10-9(7)8/h6-9H,3-5H2,1-2H3
InChIKeyBQTAKMJEPNMKLY-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane?
The IUPAC name of 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane (CID 166880351) is 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane?
The canonical SMILES for 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane is CCC(C)C1C2CCOC21.
What is the InChIKey of 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane?
The InChIKey is BQTAKMJEPNMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-6(2)8-7-4-5-10-9(7)8/h6-9H,3-5H2,1-2H3.
What are the key properties of 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane?
6-butan-2-yl-2-oxabicyclo[3.1.0]hexane has a molecular weight of 140.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 166880351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).