(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate

C11H16O4 — CID 58980535

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C11H16O4/c1-6(2)10(12)14-8-4-3-7-5-9(8)15-11(7)13/h6-9H,3-5H2,1-2H3
InChIKeyMMAHNENJSXYWMX-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds2

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate (PubChem CID 58980535) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate
PubChem CID58980535
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C11H16O4/c1-6(2)10(12)14-8-4-3-7-5-9(8)15-11(7)13/h6-9H,3-5H2,1-2H3
InChIKeyMMAHNENJSXYWMX-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate (CID 58980535) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate is CC(C)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate?
The InChIKey is MMAHNENJSXYWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(2)10(12)14-8-4-3-7-5-9(8)15-11(7)13/h6-9H,3-5H2,1-2H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate has a molecular weight of 212.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylpropanoate is sourced from PubChem (CID 58980535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).