5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one

C12H20O3 — CID 121001981

IUPAC5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)(C)OC1CC2(C)CCC(=O)C1O2
InChIInChI=1S/C12H20O3/c1-11(2,3)14-9-7-12(4)6-5-8(13)10(9)15-12/h9-10H,5-7H2,1-4H3
InChIKeyQRRAHZLYJLMNAN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.08
Rot. Bonds1

About 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one

5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 121001981) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID121001981
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)(C)OC1CC2(C)CCC(=O)C1O2
InChIInChI=1S/C12H20O3/c1-11(2,3)14-9-7-12(4)6-5-8(13)10(9)15-12/h9-10H,5-7H2,1-4H3
InChIKeyQRRAHZLYJLMNAN-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one (CID 121001981) is 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one is CC(C)(C)OC1CC2(C)CCC(=O)C1O2.
What is the InChIKey of 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is QRRAHZLYJLMNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)14-9-7-12(4)6-5-8(13)10(9)15-12/h9-10H,5-7H2,1-4H3.
What are the key properties of 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one?
5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[(2-methylpropan-2-yl)oxy]-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 121001981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).