2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane

C12H22O2 — CID 131972319

IUPAC2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)COCC1CCCC2OC12
InChIInChI=1S/C12H22O2/c1-3-9(2)7-13-8-10-5-4-6-11-12(10)14-11/h9-12H,3-8H2,1-2H3
InChIKeyXXFZTZVLGRPIOH-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds5

About 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane

2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 131972319) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID131972319
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)COCC1CCCC2OC12
InChIInChI=1S/C12H22O2/c1-3-9(2)7-13-8-10-5-4-6-11-12(10)14-11/h9-12H,3-8H2,1-2H3
InChIKeyXXFZTZVLGRPIOH-UHFFFAOYSA-N
XLogP2.62
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 131972319) is 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCC(C)COCC1CCCC2OC12.
What is the InChIKey of 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XXFZTZVLGRPIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-9(2)7-13-8-10-5-4-6-11-12(10)14-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane?
2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 198.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 131972319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).