3-butan-2-yl-7-oxabicyclo[4.1.0]heptane

C10H18O — CID 20668909

IUPAC3-butan-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)C1CCC2OC2C1
InChIInChI=1S/C10H18O/c1-3-7(2)8-4-5-9-10(6-8)11-9/h7-10H,3-6H2,1-2H3
InChIKeyYTYOBZUPWWBSMP-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds2

About 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane

3-butan-2-yl-7-oxabicyclo[4.1.0]heptane (PubChem CID 20668909) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-butan-2-yl-7-oxabicyclo[4.1.0]heptane
PubChem CID20668909
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-butan-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)C1CCC2OC2C1
InChIInChI=1S/C10H18O/c1-3-7(2)8-4-5-9-10(6-8)11-9/h7-10H,3-6H2,1-2H3
InChIKeyYTYOBZUPWWBSMP-UHFFFAOYSA-N
XLogP2.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane (CID 20668909) is 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane is CCC(C)C1CCC2OC2C1.
What is the InChIKey of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YTYOBZUPWWBSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-3-7(2)8-4-5-9-10(6-8)11-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane?
3-butan-2-yl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 154.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20668909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).